<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183077</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.51561"
                        y3="0.16441"
                        z3="-0.96782"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.64116"
                        y3="2.08933"
                        z3="-0.81447"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.24186"
                        y3="-2.25391"
                        z3="-0.51193"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.56258"
                        y3="0.09107"
                        z3="0.05459"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.7818"
                        y3="0.66097"
                        z3="-0.71109"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.75983"
                        y3="-1.3725"
                        z3="0.45108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.07959"
                        y3="0.45951"
                        z3="0.07842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.05896"
                        y3="-1.54516"
                        z3="1.2457"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.26755"
                        y3="-1.0099"
                        z3="0.4650"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.06531"
                        y3="0.1239"
                        z3="0.16799"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.56627"
                        y3="0.15253"
                        z3="-0.11469"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.19377"
                        y3="0.14738"
                        z3="-0.5859"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.45475"
                        y3="-1.33143"
                        z3="0.56392"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.90077"
                        y3="0.54534"
                        z3="-1.05069"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.41074"
                        y3="1.05504"
                        z3="1.3456"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.06347"
                        y3="0.14744"
                        z3="-1.42926"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.65364"
                        y3="0.1444"
                        z3="0.95081"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.69513"
                        y3="0.14511"
                        z3="-1.67861"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.27331"
                        y3="0.14274"
                        z3="0.73332"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.28918"
                        y3="0.74219"
                        z3="0.90983"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.83294"
                        y3="0.23503"
                        z3="-1.73712"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.89341"
                        y3="-1.7336"
                        z3="1.03676"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.77739"
                        y3="-2.00145"
                        z3="-0.46273"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.93476"
                        y3="0.8228"
                        z3="-0.52439"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.06396"
                        y3="1.10808"
                        z3="0.9782"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.97904"
                        y3="-1.02331"
                        z3="2.21936"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.20938"
                        y3="-2.6151"
                        z3="1.48614"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.42939"
                        y3="-1.62193"
                        z3="-0.44407"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.18685"
                        y3="-1.12051"
                        z3="1.07173"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.8201"
                        y3="2.30694"
                        z3="-1.30786"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.5392"
                        y3="-1.42674"
                        z3="0.7542"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.8918"
                        y3="-1.67905"
                        z3="1.44659"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.57528"
                        y3="1.50976"
                        z3="-1.45265"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.96197"
                        y3="0.63929"
                        z3="-0.7941"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.84157"
                        y3="-0.20718"
                        z3="-1.8494"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.08169"
                        y3="2.08046"
                        z3="1.13696"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.49062"
                        y3="1.09205"
                        z3="1.52536"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.9342"
                        y3="0.74358"
                        z3="2.28065"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.74809"
                        y3="0.14263"
                        z3="-2.27976"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.01862"
                        y3="0.14063"
                        z3="1.97963"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.30062"
                        y3="0.14243"
                        z3="-2.69184"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.41011"
                        y3="0.14564"
                        z3="1.57643"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.30416"
                        y3="-2.2281"
                        z3="-0.79858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
               </bondArray>
               <formula concise="C 16 H 24 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H24O3/c1-16(2,11-17)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)18/h7-10,14-15,17-18H,3-6,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,8,7,6,16,17,18,19,13,11,12,5,4,10,3,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:43OOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;;s10;s1;s3s10;s10;s10;s11;s11;s12s16;s12s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s3;/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-19544.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=000183077.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183077</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="44">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 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">4 12 5 30 13 43 5 6 20 7 21 8 22 23 9 24 25 9 26 27 28 29 11 13 14 15 16 17 18 19 31 32 33 34 35 36 37 38 18 39 19 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4652 1.376 1.439 0.9823 1.4331 0.9809 1.5484 1.5291 1.1091 1.5324 1.1121 1.5326 1.1064 1.1095 1.531 1.1075 1.1093 1.5352 1.1076 1.1069 1.1078 1.107 1.5257 1.5577 1.5365 1.5405 1.4075 1.4029 1.4086 1.3995 1.1051 1.1031 1.0944 1.0958 1.099 1.0969 1.0954 1.0947 1.3909 1.0918 1.3974 1.0916 1.0873 1.0853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">4 5 13 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 11 11 11 13 13 14 10 10 16 1 1 18 3 3 3 10 10 31 10 10 10 33 33 34 10 10 10 36 36 37 11 11 18 11 11 19 12 12 16 12 12 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">12 30 43 5 6 20 6 20 20 4 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 13 14 15 14 15 15 16 17 17 18 19 19 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 19 40 40 16 41 41 17 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">119.4806 109.735 110.149 101.4881 108.7244 109.4229 112.2676 111.0593 113.1886 108.8994 104.4946 108.5655 111.3279 110.5771 112.7081 110.5855 110.4035 109.334 110.6447 110.4724 105.2705 111.1157 109.2923 109.2148 110.9441 110.9816 105.1045 111.3697 109.9708 109.6766 109.8517 109.9079 105.9191 111.4939 109.9369 109.6483 109.8593 109.8901 105.8572 108.0748 112.4665 110.5239 108.779 108.3222 108.5787 121.5988 119.8889 118.4856 113.0117 125.6121 121.3745 111.9284 102.6805 108.7868 111.6952 111.7289 109.6223 111.797 111.3687 111.0602 107.3665 108.6914 106.3234 110.6326 111.5275 112.5423 107.1786 107.3278 107.3724 121.2588 120.2371 118.5039 121.6271 119.8865 118.4863 118.7999 119.5984 121.6017 118.4507 121.4738 120.0738</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">12 12 12 4 4 30 30 30 43 43 43 1 1 1 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 2 2 2 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 13 13 14 14 15 15 11 11 11 14 14 14 15 15 15 11 11 11 13 13 13 15 15 15 11 11 11 13 13 13 14 14 14 10 10 17 17 10 10 16 16 1 1 19 19 1 1 18 18 11 11 39 39 11 11 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">4 4 4 12 12 5 5 5 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">5 6 20 18 19 4 7 21 10 31 32 2 7 21 2 7 21 2 7 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 16 17 16 17 16 17 3 31 32 3 31 32 3 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18 39 18 39 19 40 19 40 16 41 16 41 17 42 17 42 12 41 12 41 12 42 12 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">159.7192 -81.7796 42.3018 176.5025 -3.9726 60.5662 179.6164 -59.8899 -57.6108 -177.5475 66.3408 -75.3705 169.9416 43.8385 168.7044 54.0165 -72.0866 40.8534 -73.8345 160.0624 -165.9919 71.2199 -44.1405 -54.5207 -177.3089 67.3308 72.1931 -50.5951 -165.9554 -171.2537 65.9833 -48.4964 -53.8608 -176.6238 68.8965 71.0573 -51.7057 -166.1855 55.63 -66.3875 177.5168 178.2776 56.2601 -59.8356 -65.5492 172.4332 56.3376 55.5582 -66.5294 177.4857 177.3634 55.2759 -60.7091 -66.1742 171.7383 55.7533 -56.6293 65.503 -178.417 65.4572 -172.4106 -56.3305 -178.382 -56.2497 59.8303 -101.4525 76.6415 18.6404 -163.2656 140.1707 -41.7353 63.8382 178.3474 -58.4486 -58.5431 55.9661 179.1701 -176.3886 -61.8794 61.3246 52.8047 172.9151 -68.7858 172.4894 -67.4003 50.8988 -69.8277 50.2827 168.5817 -57.4905 -176.6857 62.5667 -175.7163 65.0885 -55.6591 66.3103 -52.8849 -173.6325 178.6233 -1.2184 0.5034 -179.3383 -178.6933 1.3933 -0.5403 179.5463 179.1081 -0.841 -0.4396 179.6114 -179.0832 0.4406 0.4047 179.9285 -0.0255 179.9224 179.8189 -0.2332 0.0949 -179.4357 -179.9906 0.4788</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">257</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13203 NPrTT= 66174 LenC2= 11357 LenP2D= 36048.</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= 238 RedAO= T EigKep= 5.55D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 12 out of a maximum of 257</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="123">0.00082 0.00249 0.00367 0.00416 0.00491 0.00521 0.00564 0.00899 0.01265 0.01314 0.01509 0.01873 0.01989 0.02001 0.02041 0.02067 0.02089 0.02100 0.02109 0.02131 0.02148 0.03306 0.03861 0.04079 0.04166 0.04638 0.04754 0.04771 0.04847 0.04933 0.05197 0.05248 0.05290 0.05368 0.05446 0.05540 0.05583 0.05640 0.05775 0.05912 0.06124 0.06180 0.07076 0.07685 0.07887 0.08052 0.08079 0.08144 0.08823 0.09713 0.11811 0.12010 0.13015 0.14034 0.14927 0.15172 0.15397 0.15470 0.15856 0.15981 0.15997 0.16000 0.16002 0.16008 0.16038 0.16043 0.16059 0.16257 0.16296 0.17306 0.17652 0.21079 0.21985 0.22294 0.22846 0.23410 0.25098 0.25846 0.26654 0.27244 0.27556 0.28142 0.28296 0.28574 0.28762 0.29135 0.29369 0.30543 0.31374 0.32555 0.32676 0.32693 0.32797 0.32817 0.32852 0.32862 0.32929 0.32956 0.33057 0.33180 0.33345 0.33854 0.34007 0.34071 0.34184 0.34306 0.34418 0.34627 0.34733 0.35079 0.35415 0.36399 0.39135 0.40490 0.41294 0.41712 0.45050 0.45160 0.45662 0.47738 0.50723 0.51014 0.51392</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.13195472D-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">0.00194376 0.00000165 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000093 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="247">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 R41 R42 R43 R44 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 A75 A76 A77 A78 A79 A80 A81 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="247">2.81265 2.65719 2.77059 1.87616 2.76948 1.87588 2.90825 2.91009 2.09803 2.90390 2.10431 2.92885 2.08877 2.09346 2.92440 2.08789 2.09376 2.92626 2.09690 2.09028 2.09621 2.09035 2.92378 2.95818 2.92684 2.93740 2.68696 2.68492 2.67263 2.67836 2.08611 2.10097 2.08872 2.08917 2.08687 2.08769 2.09103 2.08815 2.66310 2.06689 2.66720 2.07132 2.06850 2.06678 2.08876 1.86859 1.88518 1.82316 1.95267 1.90184 1.94515 1.88968 1.94629 1.93438 1.88034 1.92374 1.93121 1.87466 1.91997 1.92139 1.93123 1.89241 1.93392 1.91624 1.86745 1.93999 1.89693 1.89154 1.94098 1.92540 1.86678 1.93960 1.91262 1.91196 1.90753 1.92665 1.86393 1.94245 1.91234 1.91617 1.90450 1.92342 1.86322 1.88539 1.96286 1.93605 1.89384 1.88624 1.89753 2.13871 2.10352 2.03982 2.01628 2.18355 2.08331 1.97462 1.82663 1.93353 1.91805 1.91184 1.89632 1.94623 1.91348 1.94310 1.88184 1.90427 1.87243 1.92848 1.92452 1.96349 1.88690 1.88009 1.87779 2.12472 2.09220 2.06623 2.13429 2.09166 2.05722 2.09806 2.07181 2.11331 2.08601 2.11752 2.07963 2.80299 -1.37364 0.78662 3.08551 -0.06716 0.92910 3.04423 -1.14387 -1.00185 -3.08968 1.15276 -1.08104 3.11729 1.02134 3.09058 1.00573 -1.09022 0.94381 -1.14104 3.04620 -3.03492 1.10465 -0.93836 -1.00086 3.13871 1.09570 1.11321 -1.03041 -3.07342 -3.09341 1.04810 -0.97476 -0.97630 -3.11798 1.14235 1.09231 -1.04937 -3.07223 0.97491 -1.13512 3.10852 3.11695 1.00692 -1.03263 -1.10718 3.06598 1.02643 0.96030 -1.14759 3.09461 3.07636 0.96847 -1.07251 -1.13843 3.03687 0.99589 -0.96086 1.15164 -3.09098 1.15217 -3.01852 -0.97795 -3.08592 -0.97343 1.06714 -1.89696 1.19163 0.19259 -3.00201 2.32192 -0.87268 1.02773 3.06227 -1.13878 -1.10482 0.92972 3.01186 3.12363 -1.12501 0.95712 0.96879 3.05154 -1.16253 3.05342 -1.14701 0.92210 -1.18224 0.90052 2.96963 -1.09849 3.09976 1.00348 3.12090 1.03597 -1.06031 1.06853 -1.01640 -3.11268 3.10790 -0.04283 0.01749 -3.13323 -3.10564 0.03973 -0.01414 3.13123 3.12293 -0.01920 -0.00827 3.13279 -3.11858 0.01689 0.01154 -3.13618 -0.00666 3.13548 -3.13925 0.00289 -0.00010 -3.13570 3.13779 0.00219</array>
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                     </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">0.000024 0.000006 0.007579 0.001944</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.404558e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">4 12 5 30 13 43 5 6 20 7 21 8 22 23 9 24 25 9 26 27 28 29 11 13 14 15 16 17 18 19 31 32 33 34 35 36 37 38 18 39 19 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4884 1.4061 1.4661 0.9928 1.4655 0.9927 1.539 1.54 1.1102 1.5367 1.1136 1.5499 1.1053 1.1078 1.5475 1.1049 1.108 1.5485 1.1096 1.1061 1.1093 1.1062 1.5472 1.5654 1.5488 1.5544 1.4219 1.4208 1.4143 1.4173 1.1039 1.1118 1.1053 1.1055 1.1043 1.1048 1.1065 1.105 1.4092 1.0938 1.4114 1.0961 1.0946 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">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 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">4 5 13 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 11 11 11 13 13 14 10 10 16 1 1 18 3 3 3 10 10 31 10 10 10 33 33 34 10 10 10 36 36 37 11 11 18 11 11 19 12 12 16 12 12 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">12 30 43 5 6 20 6 20 20 4 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 13 14 15 14 15 15 16 17 17 18 19 19 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 19 40 40 16 41 41 17 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">119.6773 107.0621 108.0127 104.4591 111.8795 108.9675 111.4491 108.2708 111.5142 110.8316 107.7358 110.2219 110.6502 107.4101 110.0061 110.0875 110.6513 108.427 110.8054 109.7924 106.9973 111.1534 108.6859 108.3774 111.2098 110.3171 106.9588 111.1307 109.5849 109.5471 109.2933 110.3888 106.7952 111.2943 109.569 109.7884 109.1196 110.2038 106.7548 108.0249 112.4636 110.9274 108.5092 108.0733 108.7202 122.5388 120.5227 116.873 115.5243 125.1081 119.3646 113.1371 104.6581 110.7829 109.8961 109.5405 108.6512 111.5108 109.6346 111.3316 107.8215 109.1068 107.2826 110.4939 110.2671 112.4996 108.1113 107.7215 107.5897 121.7374 119.8741 118.3865 122.286 119.8435 117.8701 120.21 118.706 121.084 119.5197 121.3251 119.1542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">12 12 12 4 4 30 30 30 43 43 43 1 1 1 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 2 2 2 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 13 13 14 14 15 15 11 11 11 14 14 14 15 15 15 11 11 11 13 13 13 15 15 15 11 11 11 13 13 13 14 14 14 10 10 17 17 10 10 16 16 1 1 19 19 1 1 18 18 11 11 39 39 11 11 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">4 4 4 12 12 5 5 5 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">5 6 20 18 19 4 7 21 10 31 32 2 7 21 2 7 21 2 7 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 16 17 16 17 16 17 3 31 32 3 31 32 3 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18 39 18 39 19 40 19 40 16 41 16 41 17 42 17 42 12 41 12 41 12 42 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">160.5993 -78.7036 45.0698 176.7865 -3.8482 53.2334 174.4216 -65.5387 -57.4019 -177.0256 66.0483 -61.9392 178.6076 58.5187 177.0774 57.6242 -62.4648 54.0765 -65.3767 174.5343 -173.8879 63.292 -53.7638 -57.345 179.8349 62.7791 63.782 -59.0381 -176.0939 -177.2393 60.0516 -55.8496 -55.938 -178.6471 65.4518 62.5846 -60.1245 -176.0256 55.8584 -65.0375 178.105 178.5879 57.692 -59.1655 -63.4367 175.6674 58.8099 55.0211 -65.7523 177.3084 176.2627 55.4892 -61.4501 -65.227 173.9996 57.0603 -55.053 65.984 -177.0999 66.0143 -172.9487 -56.0326 -176.8102 -55.7732 61.1429 -108.6875 68.2753 11.0347 -172.0025 133.0362 -50.0009 58.8847 175.4554 -65.2473 -63.3014 53.2693 172.5666 178.9709 -64.4584 54.839 55.5075 174.8405 -66.608 174.9481 -65.7189 52.8325 -67.7372 51.5958 170.1472 -62.9386 177.6034 57.4953 178.8146 59.3566 -60.7515 61.2225 -58.2355 -178.3436 178.0694 -2.454 1.0024 -179.5211 -177.94 2.2763 -0.8102 179.406 178.9305 -1.1 -0.4737 179.4957 -178.6817 0.9676 0.6611 -179.6896 -0.3818 179.6495 -179.8659 0.1655 -0.0057 -179.6626 179.7821</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.51561"
                                 y3="0.164414"
                                 z3="-0.96782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.64116"
                                 y3="2.089326"
                                 z3="-0.814468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.241864"
                                 y3="-2.253906"
                                 z3="-0.511929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.562583"
                                 y3="0.091072"
                                 z3="0.054589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.781799"
                                 y3="0.660971"
                                 z3="-0.711089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.75983"
                                 y3="-1.372503"
                                 z3="0.451076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.079593"
                                 y3="0.459507"
                                 z3="0.078415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.058959"
                                 y3="-1.545161"
                                 z3="1.2457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.26755"
                                 y3="-1.009902"
                                 z3="0.464999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.06531"
                                 y3="0.123903"
                                 z3="0.167988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.566272"
                                 y3="0.152533"
                                 z3="-0.114685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.193772"
                                 y3="0.147381"
                                 z3="-0.585904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.454747"
                                 y3="-1.331428"
                                 z3="0.563916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.900773"
                                 y3="0.545335"
                                 z3="-1.050689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.410739"
                                 y3="1.055038"
                                 z3="1.345595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.06347"
                                 y3="0.147444"
                                 z3="-1.429259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.653638"
                                 y3="0.144402"
                                 z3="0.950806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.69513"
                                 y3="0.145108"
                                 z3="-1.678612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.273313"
                                 y3="0.142739"
                                 z3="0.733318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.28918"
                                 y3="0.742193"
                                 z3="0.909831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.832943"
                                 y3="0.235031"
                                 z3="-1.737118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.893406"
                                 y3="-1.733599"
                                 z3="1.036756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.777386"
                                 y3="-2.001452"
                                 z3="-0.462729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.934761"
                                 y3="0.822797"
                                 z3="-0.524387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.063959"
                                 y3="1.108076"
                                 z3="0.978203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.979043"
                                 y3="-1.023311"
                                 z3="2.219359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.209383"
                                 y3="-2.615097"
                                 z3="1.486144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.429393"
                                 y3="-1.621933"
                                 z3="-0.44407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.18685"
                                 y3="-1.120514"
                                 z3="1.071733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.820099"
                                 y3="2.306937"
                                 z3="-1.307857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.539203"
                                 y3="-1.426738"
                                 z3="0.754201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.891804"
                                 y3="-1.679048"
                                 z3="1.446594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.575275"
                                 y3="1.509764"
                                 z3="-1.452654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.961965"
                                 y3="0.639286"
                                 z3="-0.794101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.841569"
                                 y3="-0.207179"
                                 z3="-1.849398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.081691"
                                 y3="2.080458"
                                 z3="1.136959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.490616"
                                 y3="1.092054"
                                 z3="1.525363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.934203"
                                 y3="0.743579"
                                 z3="2.280652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.748086"
                                 y3="0.142633"
                                 z3="-2.279763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.018624"
                                 y3="0.140625"
                                 z3="1.979626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.300621"
                                 y3="0.142432"
                                 z3="-2.691841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.41011"
                                 y3="0.145637"
                                 z3="1.576425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.304158"
                                 y3="-2.228101"
                                 z3="-0.798576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-16(2,11-17)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)18/h7-10,14-15,17-18H,3-6,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,8,7,6,16,17,18,19,13,11,12,5,4,10,3,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:43OOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;;s10;s1;s3s10;s10;s10;s11;s11;s12s16;s12s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.871718 0.000000 6.261359 9.005402 0.000000 1.465214 2.431380 7.219443 0.000000 2.334115 1.438980 8.539048 1.548398 0.000000 2.433817 3.789803 7.122357 1.529104 2.555399 0.000000 3.726079 2.350030 9.726288 2.543944 1.532375 2.979335 0.000000 3.780336 4.198612 8.514414 2.516971 2.961901 1.532636 2.534352 0.000000 4.184381 3.726579 9.640067 2.949140 2.526352 2.533838 1.530992 1.535151 0.000000 5.695469 8.013600 2.479402 6.628944 7.914439 6.992990 9.151497 8.363671 9.406168 0.000000 4.170101 6.540113 2.959115 5.132016 6.396266 5.568948 7.654461 6.973270 7.940784 1.525726 0.000000 1.376011 3.963316 5.044454 2.454520 3.626759 3.157535 4.940647 4.599907 5.309136 4.325354 2.799985 0.000000 6.342627 8.896359 1.433083 7.178150 8.569480 7.215576 9.713228 8.543635 9.728115 1.557693 2.495792 5.011755 0.000000 6.428214 8.683567 2.925777 7.558418 8.689980 8.038547 10.044399 9.482635 10.397637 1.536482 2.545642 5.131158 2.515577 0.000000 6.423917 8.400518 3.798424 7.157035 8.455940 7.623003 9.593060 8.860406 9.935225 1.540484 2.519721 5.075042 2.511609 2.498421 0.000000 3.608743 6.057366 3.369477 4.858534 5.911569 5.395380 7.307107 6.892348 7.659734 2.561077 1.407459 2.409645 3.446450 2.889969 3.746093 0.000000 3.704816 5.910483 3.819737 4.310750 5.707251 4.693552 6.796820 5.964508 7.033582 2.535623 1.402939 2.403000 3.189666 3.835442 2.930311 2.415094 0.000000 2.322277 4.830128 4.437988 3.690474 4.609242 4.333066 6.044288 5.831807 6.440704 3.842980 2.438667 1.408603 4.619936 4.271054 4.876428 1.390876 2.798674 0.000000 2.468721 4.637666 4.800411 2.916445 4.335759 3.402290 5.402115 4.677619 5.665840 3.833953 2.444763 1.399477 4.436920 4.975756 4.280825 2.807387 1.397355 2.448539 0.000000 2.111353 2.572124 7.324790 1.109120 2.204969 2.214477 2.925332 2.911514 3.484021 6.427453 4.997274 2.642302 7.064001 7.455053 6.721360 4.977010 3.988088 3.995329 2.637588 0.000000 2.442711 2.080018 8.538056 2.201080 1.112104 2.919577 2.213749 3.481001 2.908139 8.125526 6.602200 3.817924 8.742674 8.766143 8.839334 5.905094 6.110296 4.529344 4.793006 3.105923 0.000000 2.786307 4.593085 6.349069 2.177584 3.514962 1.106391 3.984962 2.183755 3.497927 6.301696 4.977152 3.009961 6.378430 7.464036 6.900299 5.027566 4.014448 4.195627 2.882254 2.510437 3.915570 0.000000 2.556985 4.195747 7.023961 2.166198 2.856401 1.109470 3.413109 2.183887 2.836330 7.192873 5.771955 3.362695 7.335304 8.110854 8.017562 5.383848 5.122182 4.259631 3.915973 3.106421 2.782108 1.761142 0.000000 4.489877 2.636067 10.631555 3.498888 2.167093 3.981339 1.107548 3.501295 2.186971 10.048346 8.537252 5.780910 10.666160 10.851856 10.515709 8.077536 7.760168 6.763649 6.370595 3.918385 2.496763 5.030395 4.236650 0.000000 4.155512 2.490156 10.006086 2.853812 2.167382 3.426390 1.109281 2.849780 2.188757 9.217841 7.767103 5.204622 9.835069 10.184742 9.481967 7.584124 6.786422 6.415067 5.429394 2.799633 3.106538 4.258046 4.119935 1.759959 0.000000 4.199679 4.359677 8.749721 2.816813 3.385740 2.176061 2.827296 1.107577 2.176743 8.380682 7.047802 4.854719 8.600247 9.591923 8.687430 7.155071 5.890660 6.197360 4.653012 2.772635 4.154333 2.500588 3.097472 3.842016 2.694498 0.000000 4.583016 5.267570 8.691739 3.476298 3.967781 2.171776 3.491727 1.106889 2.176949 8.815339 7.492125 5.296206 8.807125 9.970897 9.369960 7.448483 6.502033 6.456676 5.316669 3.910334 4.319069 2.518479 2.495051 4.340309 3.853611 1.767610 0.000000 4.333941 4.136232 9.692121 3.376632 2.827988 2.826671 2.174337 2.176995 1.107782 9.673259 8.196822 5.528319 9.939651 10.572482 10.353612 7.761719 7.432022 6.492789 6.084502 4.157292 2.769285 3.835169 2.679090 2.497709 3.099895 3.091232 2.490085 0.000000 5.256548 4.510140 10.608989 3.954470 3.483736 3.491873 2.170061 2.176812 1.107011 10.366876 8.924426 6.346046 10.655794 11.411184 10.822057 8.713809 7.942788 7.518500 6.591209 4.322930 3.907432 4.337137 3.841233 2.527371 2.497248 2.490162 2.513144 1.767150 0.000000 2.531348 0.982308 8.444295 2.613930 1.997549 4.078695 3.231108 4.784777 4.487143 7.372422 5.922677 3.475988 8.346533 7.923461 7.803402 5.341104 5.458245 4.143404 4.291777 2.765581 2.345829 4.762552 4.390704 3.538024 3.420270 4.987480 5.827776 4.794848 5.361425 0.000000 7.434212 9.955024 1.992581 8.272372 9.663678 8.304744 10.806176 9.611468 10.818655 2.218219 3.476691 6.094320 1.105141 2.748507 2.789694 4.396165 4.195801 5.643963 5.494842 8.124781 9.838967 7.444305 8.424777 11.762102 10.904242 9.638799 9.847988 11.035581 11.734348 9.384580 0.000000 6.202247 8.721158 2.070946 6.835943 8.307555 6.732701 9.323695 7.954427 9.236073 2.217108 2.747602 4.915162 1.103116 3.493182 2.784730 3.866447 2.929191 4.828373 4.113532 6.659961 8.571548 5.799965 6.944606 10.329829 9.391120 7.935829 8.155181 9.511182 10.101077 8.277966 1.804714 0.000000 6.256509 8.261536 3.893756 7.431923 8.432737 8.107738 9.831769 9.547967 10.339599 2.192523 2.769175 5.034993 3.486180 1.094371 2.839726 2.857556 4.022039 4.119329 5.015387 7.300085 8.509054 7.652477 8.207936 10.573290 9.949133 9.647617 10.140080 10.531769 11.362844 7.439624 3.797685 4.363633 0.000000 7.494652 9.712005 3.377711 8.584214 9.744142 9.037006 11.077437 10.457127 11.419595 2.188272 3.497037 6.178868 2.828362 1.095807 2.675341 3.980402 4.674537 5.363406 5.911035 8.425875 9.848499 8.407703 9.135620 11.901198 11.177291 10.519924 10.920020 11.618893 12.416599 8.953751 2.616185 3.831573 1.764747 0.000000 6.428762 8.848825 2.517451 7.650855 8.741390 8.026919 10.128691 9.517837 10.401687 2.186788 2.883678 5.203536 2.690288 1.098962 3.462194 2.831980 4.257658 4.164881 5.259451 7.704689 8.686502 7.484633 7.949260 10.906227 10.384831 9.748028 9.942014 10.462750 11.445227 8.081782 2.958504 3.732561 1.782193 1.756543 0.000000 6.279419 7.965587 4.640172 7.019655 8.201506 7.694140 9.363606 8.912189 9.869659 2.183410 2.753180 4.998463 3.479729 2.795228 1.096945 3.794105 3.111014 4.810594 4.292019 6.513873 8.620171 7.089348 8.140512 10.230889 9.198568 8.705194 9.534782 10.328024 10.756087 7.325512 3.817233 3.777012 2.697297 3.056370 3.837841 0.000000 7.494243 9.479383 4.111616 8.247373 9.548048 8.677442 10.687520 9.910979 11.012753 2.193463 3.481989 6.136947 2.805471 2.698678 1.095363 4.622489 3.993815 5.844557 5.361789 7.811947 9.914990 7.921290 9.048875 11.610909 10.568760 9.727838 10.384339 11.423265 11.893883 8.864032 2.634647 3.200220 3.143392 2.409789 3.674001 1.764333 0.000000 6.370908 8.293186 4.108294 6.898503 8.276112 7.255014 9.283268 8.378550 9.541674 2.205569 2.821030 5.060906 2.742955 3.474391 1.094726 4.197435 2.707117 5.150294 4.019623 6.372570 8.759546 6.453272 7.752855 10.260164 9.099239 8.108336 8.844769 10.034774 10.362048 7.806541 3.101025 2.562532 3.864659 3.684671 4.334117 1.765512 1.764743 0.000000 4.461028 6.838068 3.331668 5.801298 6.735637 6.331687 8.181318 7.849420 8.550583 2.779733 2.172721 3.394659 3.629333 2.511345 4.091469 1.091824 3.410923 2.139163 3.899123 5.992248 6.604010 6.005247 6.199158 8.884582 8.519065 8.176539 8.378156 8.564731 9.626066 6.052561 4.411145 4.302598 2.427298 3.575315 2.165699 4.148211 4.785588 4.750305 0.000000 4.602045 6.605873 4.109066 4.969475 6.415264 5.240195 7.355336 6.349609 7.530348 2.733356 2.164763 3.387726 3.178973 4.201593 2.638250 3.409187 1.091650 3.890291 2.144621 4.479232 6.932816 4.439110 5.792694 8.366109 7.218157 6.114264 6.828294 8.028317 8.351320 6.238084 4.043856 2.665359 4.493501 4.846871 4.769844 2.954536 3.628540 2.030668 4.321402 0.000000 2.504282 4.780435 5.101750 3.967802 4.567101 4.641047 6.059831 6.112130 6.503694 4.727774 3.431473 2.163197 5.479870 4.900725 5.833250 2.168358 3.885812 1.087326 3.425268 4.476474 4.243397 4.715473 4.363405 6.636320 6.571180 6.617731 6.737927 6.403009 7.605709 4.042201 6.463764 5.774169 4.655948 5.991586 4.631646 5.719453 6.754453 6.187890 2.481913 4.977363 0.000000 2.774106 4.464749 5.635591 2.636684 4.106894 3.015351 4.913921 4.035130 5.115199 4.691860 3.423266 2.173125 5.183988 5.938600 4.911301 3.892652 2.156492 3.437560 1.085313 2.081137 4.764803 2.454167 3.791060 5.949263 4.789830 3.810129 4.697263 5.692091 5.935367 4.335706 6.208280 4.674697 5.990845 6.816628 6.280197 4.910493 5.976360 4.441455 4.984415 2.461980 4.327036 0.000000 5.383580 8.177889 0.980880 6.365933 7.652789 6.250250 8.847578 7.672090 8.749560 2.654340 2.584492 4.233634 1.996062 3.210092 4.074432 2.753231 3.378361 3.635053 4.141691 6.559476 7.608291 5.534225 6.095026 9.733488 9.182179 7.975241 7.862761 8.761737 9.736736 7.637569 2.837028 2.384864 4.001898 3.909714 2.748088 4.786913 4.604858 4.325446 2.850177 3.870642 4.269088 5.007100 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9471335 0.1462188 0.1400577</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.94870 -9.93376 -9.91470 -9.90730 -9.90668 -9.90621 -9.90385 -9.90124 -9.90051 -9.89912 -9.89523 -9.89098 -9.88211 -9.87456 -0.98504 -0.93205 -0.92892 -0.79194 -0.76100 -0.73893 -0.69418 -0.68533 -0.67490 -0.64989 -0.62116 -0.60799 -0.58263 -0.56193 -0.55092 -0.53874 -0.51002 -0.50554 -0.48529 -0.46316 -0.44563 -0.43974 -0.42256 -0.41893 -0.41143 -0.40692 -0.39978 -0.39354 -0.38503 -0.38109 -0.37050 -0.35580 -0.35441 -0.34936 -0.34322 -0.33737 -0.33061 -0.32680 -0.31640 -0.31334 -0.30300 -0.29617 -0.29345 -0.28841 -0.28305 -0.27767 -0.27378 -0.26259 -0.25798 -0.23464 -0.21702 -0.21073 -0.19085</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.04254 -0.02634 0.04123 0.05837 0.06808 0.07845 0.08185 0.09469 0.10232 0.10486 0.11279 0.11445 0.11817 0.12152 0.12945 0.13058 0.13357 0.13888 0.14492 0.14625 0.15882 0.16144 0.16315 0.16801 0.16850 0.17006 0.17645 0.18197 0.18735 0.19468 0.19829 0.20130 0.21027 0.21398 0.21500 0.21845 0.22272 0.22603 0.24237 0.24857 0.25136 0.25886 0.26382 0.26924 0.28293 0.28381 0.29639 0.29987 0.31031 0.31219 0.31804 0.32619 0.33321 0.33686 0.34475 0.34741 0.35645 0.36403 0.36964 0.37140 0.37769 0.38954 0.39236 0.40107 0.40432 0.40908 0.41300 0.41776 0.42435 0.42528 0.43797 0.43998 0.44877 0.45607 0.46459 0.47749 0.48446 0.49345 0.50164 0.50811 0.51709 0.52516 0.54220 0.54846 0.57639 0.61318 0.61521 0.62916 0.64329 0.64875 0.65677 0.66976 0.69463 0.70641 0.72362 0.73737 0.76905 0.79975 0.81075 0.83386 0.84328 0.86002 0.88317 0.90323 0.91114 0.92735 0.93169 0.94325 0.94907 0.95750 0.97002 0.97388 0.98612 0.99472 1.01509 1.03294 1.05053 1.06689 1.07762 1.08407 1.08831 1.10134 1.11269 1.12513 1.13126 1.14998 1.15521 1.16595 1.17297 1.17853 1.19787 1.20322 1.21496 1.23003 1.23921 1.26390 1.29929 1.31761 1.35421 1.39736 1.41308 1.42681 1.46079 1.51571 1.70919 1.76318 1.87241 22.31831 22.45436 22.52432 22.57157 22.57760 22.58128 22.59967 22.62161 22.64076 22.64816 22.66110 22.67437 22.68394 22.72763 22.74621 22.80790 41.51761 41.53478 41.60155</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  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="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="238">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="238">1.13227 0.85938 0.93685 0.92001 0.98688 1.30596 1.16328 0.16739 0.47381 0.35066 1.13230 0.85949 0.94187 0.91418 1.15186 1.02407 1.28359 0.35630 0.30109 0.47110 1.13229 0.85954 0.94316 0.89297 1.09143 1.21913 1.15200 0.29940 0.46063 0.38290 1.17446 0.81393 0.74709 0.56422 0.78895 0.93097 0.82905 0.02271 0.13255 0.04610 1.17443 0.81401 0.74228 0.56739 0.89880 0.72348 0.93014 0.09232 0.00050 0.21017 1.17425 0.81420 0.72243 0.63058 0.89842 0.86575 0.91634 0.14290 0.10496 0.19551 1.17426 0.81420 0.72403 0.62006 0.88257 0.88355 0.90883 0.15686 0.09988 0.17628 1.17427 0.81425 0.72193 0.62773 0.85424 0.92004 0.89141 0.05357 0.19224 0.15050 1.17427 0.81428 0.72195 0.62392 0.89176 0.87172 0.90336 0.13377 0.09205 0.17261 1.17433 0.81391 0.72693 0.50180 0.85940 0.86047 0.87244 0.03372 -0.00317 0.01288 1.17434 0.81390 0.74792 0.42270 0.90701 0.78351 0.91612 -0.14004 0.23465 -0.30000 1.17441 0.81397 0.77774 0.28232 0.78390 0.81232 0.96286 -0.08222 0.18799 -0.12167 1.17443 0.81411 0.74539 0.61772 0.95730 0.81796 0.80918 0.23785 0.08915 0.10399 1.17421 0.81424 0.72343 0.71115 0.90523 0.92477 0.89546 0.22266 0.21513 0.17422 1.17423 0.81424 0.72470 0.70675 0.92421 0.90465 0.89142 0.22724 0.20278 0.17367 1.17435 0.81397 0.75027 0.54868 0.93735 0.75651 0.93814 0.07490 0.25860 0.13560 1.17434 0.81392 0.74862 0.55778 0.92543 0.76203 0.94405 0.05733 0.23837 0.16525 1.17430 0.81403 0.74577 0.56229 0.92752 0.78716 0.93233 0.09181 0.24925 0.17789 1.17426 0.81405 0.74377 0.52807 0.93838 0.80869 0.91628 0.10930 0.28039 0.10678 0.51435 0.24615 0.51388 0.25203 0.51523 0.25404 0.50935 0.26943 0.51275 0.26267 0.50979 0.27365 0.51387 0.28916 0.51432 0.27714 0.51364 0.28951 0.51483 0.27499 0.48957 0.16184 0.51660 0.27287 0.52033 0.28204 0.51473 0.26199 0.51512 0.26595 0.51169 0.25484 0.51252 0.25545 0.51484 0.26520 0.51835 0.27447 0.51872 0.22169 0.51928 0.25437 0.51553 0.22658 0.51997 0.23491 0.49080 0.16021</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1430 -0.2353 1.4528</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8635</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.3633 -125.9071 -109.3790</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.0136 1.7681 -1.8926</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4801 -7.0240 9.5041 18.0136 1.7681 -1.8926</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.5616 35.6857 14.6949 -20.9976 18.5902 39.8099 -5.4309 11.8557 8.1484 -11.7868</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8888.1917 -965.3596 -743.3059 439.5416 152.3191 175.4170 69.9793 55.5698 80.6291 -1889.7380 -1587.3877 -280.3696 -1.8610 34.9050 0.2075</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.553475"
                                 y3="0.237334"
                                 z3="-1.086316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.709268"
                                 y3="2.069504"
                                 z3="-1.001536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.154936"
                                 y3="-2.329832"
                                 z3="-0.361384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.621142"
                                 y3="0.053832"
                                 z3="-0.065665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.883888"
                                 y3="0.641172"
                                 z3="-0.720615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.815101"
                                 y3="-1.42903"
                                 z3="0.301708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.096858"
                                 y3="0.492185"
                                 z3="0.210986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.033104"
                                 y3="-1.588381"
                                 z3="1.2468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.31225"
                                 y3="-0.985978"
                                 z3="0.615309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.121526"
                                 y3="0.138664"
                                 z3="0.192349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.610188"
                                 y3="0.191742"
                                 z3="-0.134549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.203119"
                                 y3="0.196113"
                                 z3="-0.696409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.466976"
                                 y3="-1.317511"
                                 z3="0.651365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.004247"
                                 y3="0.491166"
                                 z3="-1.030512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.472126"
                                 y3="1.107196"
                                 z3="1.35648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.118753"
                                 y3="0.30305"
                                 z3="-1.464149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.643483"
                                 y3="0.065111"
                                 z3="0.898949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.737992"
                                 y3="0.309748"
                                 z3="-1.745995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.256395"
                                 y3="0.065528"
                                 z3="0.637987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.375544"
                                 y3="0.665823"
                                 z3="0.827511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.05942"
                                 y3="0.081386"
                                 z3="-1.667097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.900194"
                                 y3="-1.838014"
                                 z3="0.768006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.986737"
                                 y3="-2.001351"
                                 z3="-0.631157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.987494"
                                 y3="0.900836"
                                 z3="-0.299408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.925193"
                                 y3="1.115959"
                                 z3="1.110452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.825235"
                                 y3="-1.079164"
                                 z3="2.210529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.184905"
                                 y3="-2.659485"
                                 z3="1.477488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.589613"
                                 y3="-1.579403"
                                 z3="-0.279897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.159335"
                                 y3="-1.061113"
                                 z3="1.322703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.872296"
                                 y3="2.162777"
                                 z3="-1.527346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.554657"
                                 y3="-1.411834"
                                 z3="0.814766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.943301"
                                 y3="-1.540443"
                                 z3="1.606422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.737657"
                                 y3="1.477594"
                                 z3="-1.451923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.06564"
                                 y3="0.529976"
                                 z3="-0.723663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.9192"
                                 y3="-0.274772"
                                 z3="-1.821485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.262849"
                                 y3="2.15243"
                                 z3="1.066348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.546432"
                                 y3="1.029032"
                                 z3="1.60976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.896061"
                                 y3="0.89113"
                                 z3="2.274356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.820188"
                                 y3="0.394948"
                                 z3="-2.298317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.968789"
                                 y3="-0.033806"
                                 z3="1.940971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.371328"
                                 y3="0.401676"
                                 z3="-2.773256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.442969"
                                 y3="-0.029595"
                                 z3="1.473454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.190119"
                                 y3="-2.255394"
                                 z3="-0.582724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-16(2,11-17)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)18/h7-10,14-15,17-18H,3-6,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,8,7,6,16,17,18,19,13,11,12,5,4,10,3,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:43OOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;;s10;s1;s3s10;s10;s10;s11;s11;s12s16;s12s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.830456 0.000000 6.300938 9.033807 0.000000 1.488393 2.474430 7.189196 0.000000 2.393249 1.466131 8.577797 1.538978 0.000000 2.508999 3.838974 7.059217 1.539956 2.544246 0.000000 3.781997 2.425603 9.689535 2.529399 1.536677 2.984244 0.000000 3.863318 4.305811 8.377351 2.532403 2.977230 1.549878 2.556020 0.000000 4.303534 3.810474 9.611840 2.964286 2.544117 2.555463 1.547526 1.548510 0.000000 5.818106 8.153210 2.530061 6.748136 8.072959 7.112413 9.225179 8.401937 9.509986 0.000000 4.271303 6.649300 2.965811 5.233601 6.535938 5.678995 7.720636 7.015005 8.044522 1.547198 0.000000 1.406125 3.986951 5.048295 2.502981 3.707657 3.234157 4.985951 4.650727 5.405659 4.415399 2.868868 0.000000 6.456230 9.003051 1.465546 7.255076 8.686523 7.291319 9.743503 8.525214 9.784910 1.565400 2.518564 5.090908 0.000000 6.562870 8.855356 3.021108 7.698620 8.894800 8.161137 10.177114 9.549051 10.550866 1.548820 2.573698 5.226408 2.527585 0.000000 6.559861 8.568634 3.855493 7.310713 8.622903 7.787725 9.656907 8.922842 10.033181 1.554405 2.555002 5.186747 2.525157 2.521978 0.000000 3.692200 6.107390 3.506308 4.948179 6.057959 5.519173 7.409919 6.983703 7.823397 2.604247 1.421877 2.447847 3.551868 2.923953 3.760447 0.000000 3.767158 6.023403 3.692098 4.372372 5.788493 4.740055 6.788806 5.922726 7.040416 2.577866 1.420800 2.443822 3.153578 3.898599 3.049016 2.422133 0.000000 2.385633 4.840360 4.534318 3.764676 4.745842 4.454313 6.156991 5.943322 6.622695 3.903172 2.473015 1.414297 4.722354 4.329637 4.919861 1.409250 2.806330 0.000000 2.505667 4.736079 4.683494 2.962344 4.395350 3.432328 5.387178 4.637442 5.667096 3.891424 2.480541 1.417328 4.431926 5.050461 4.401556 2.818470 1.411423 2.444371 0.000000 2.126531 2.663561 7.282485 1.110232 2.161575 2.204108 2.795676 2.829267 3.376051 6.549293 5.099788 2.694882 7.126339 7.612100 6.882238 5.057867 4.064300 4.055099 2.706173 0.000000 2.577088 2.125604 8.659936 2.152669 1.113553 2.775946 2.184544 3.358513 2.813934 8.389797 6.844308 3.978247 8.946038 9.095230 9.109422 6.185479 6.253635 4.803492 4.892844 3.065954 0.000000 2.804601 4.655397 6.179158 2.189488 3.506764 1.105331 3.994842 2.200197 3.520143 6.363941 5.027729 3.026919 6.389474 7.505401 7.044645 5.071351 4.024509 4.230024 2.879453 2.549254 3.778370 0.000000 2.696872 4.151036 7.154311 2.162688 2.792098 1.107812 3.373358 2.189098 2.827131 7.468950 6.031736 3.547060 7.594098 8.380212 8.321562 5.663053 5.296265 4.523013 4.049768 3.100821 2.561565 1.779020 0.000000 4.551920 2.655011 10.644714 3.479134 2.161018 3.981669 1.104866 3.522300 2.202891 10.149631 8.628449 5.840653 10.729444 11.023643 10.591893 8.211286 7.769575 6.904647 6.368877 3.790958 2.501907 5.034550 4.187755 0.000000 4.119011 2.616910 9.822857 2.796429 2.159293 3.403458 1.107972 2.850942 2.193882 9.145553 7.693255 5.138954 9.713155 10.176830 9.400543 7.543645 6.655563 6.393820 5.308059 2.604495 3.087829 4.241915 4.063058 1.778332 0.000000 4.214646 4.499435 8.477148 2.813286 3.399206 2.187778 2.843296 1.109633 2.182801 8.288979 6.966295 4.816258 8.440886 9.535724 8.622979 7.123537 5.739031 6.197273 4.521384 2.656939 4.054343 2.522402 3.103012 3.859474 2.690472 0.000000 4.678575 5.360516 8.546523 3.491241 3.977010 2.184683 3.516918 1.106130 2.194285 8.858781 7.543305 5.360493 8.794226 10.032805 9.441753 7.560817 6.459739 6.591062 5.277840 3.841085 4.173312 2.529444 2.512992 4.368360 3.864805 1.778800 0.000000 4.499027 4.167851 9.773741 3.394874 2.834552 2.838801 2.185235 2.180276 1.109269 9.873246 8.390162 5.686849 10.103010 10.820376 10.542017 8.022780 7.510777 6.764386 6.141996 4.074020 2.650290 3.844059 2.660148 2.512026 3.104754 3.092812 2.495633 0.000000 5.357544 4.604962 10.527582 3.960995 3.500084 3.515920 2.185751 2.191947 1.106167 10.412169 8.977626 6.413574 10.650583 11.514024 10.850376 8.840488 7.895056 7.672632 6.549790 4.188628 3.828035 4.364808 3.842785 2.551473 2.511533 2.497315 2.545020 1.778071 0.000000 2.375106 0.992823 8.421698 2.578223 1.997351 4.031102 3.280450 4.807759 4.523163 7.481171 5.990200 3.418000 8.409762 8.067283 7.960605 5.326645 5.538896 4.063952 4.344632 2.834252 2.400204 4.713804 4.261011 3.578377 3.502598 5.038847 5.831482 4.789974 5.414875 0.000000 7.540518 10.061758 2.045793 8.352666 9.780509 8.385486 10.837187 9.599114 10.877077 2.201207 3.484617 6.166128 1.103923 2.707289 2.794788 4.465391 4.181595 5.720280 5.503220 8.197860 10.040907 7.467169 8.682950 11.824173 10.784453 9.489004 9.841488 11.199157 11.730244 9.448644 0.000000 6.373843 8.854094 2.130771 6.959131 8.452185 6.884090 9.370341 7.984652 9.324964 2.202446 2.794393 5.050887 1.111786 3.493775 2.711479 4.019434 2.892661 4.993587 4.136458 6.738109 8.797147 5.910831 7.296891 10.402534 9.271065 7.805631 8.205888 9.717827 10.117980 8.365805 1.799924 0.000000 6.422636 8.479608 4.003166 7.622384 8.692838 8.280570 10.022673 9.675203 10.551931 2.208162 2.813363 5.159871 3.508519 1.105304 2.845142 2.870254 4.134685 4.177040 5.142311 7.513482 8.909784 7.744830 8.511344 10.802305 10.003361 9.657830 10.262016 10.833807 11.527707 7.641109 3.762202 4.369557 0.000000 7.633353 9.899303 3.458402 8.724670 9.950149 9.151866 11.201623 10.504989 11.556268 2.184441 3.521591 6.277703 2.803505 1.105540 2.683182 4.022155 4.733333 5.429318 5.984742 8.583599 10.178808 8.443160 9.400091 12.066299 11.158216 10.441658 10.958622 11.852904 12.496768 9.121329 2.529525 3.770976 1.786584 0.000000 6.534390 8.978776 2.634250 7.749042 8.918813 8.103066 10.248931 9.554250 10.541648 2.205163 2.897400 5.265519 2.721544 1.104325 3.494163 2.881678 4.271605 4.222543 5.282666 7.817621 8.987007 7.460115 8.179352 11.074960 10.365446 9.662781 9.972703 10.701108 11.542885 8.169184 2.940500 3.782176 1.800089 1.779651 0.000000 6.490854 8.236363 4.705395 7.285252 8.476229 7.969248 9.544222 9.102147 10.086404 2.199796 2.831561 5.184531 3.500624 2.776021 1.104757 3.797469 3.353506 4.871280 4.537657 6.807004 9.001172 7.348179 8.525955 10.416396 9.246423 8.784614 9.730781 10.621203 10.909377 7.591946 3.799479 3.745812 2.650007 3.014391 3.829059 0.000000 7.635725 9.673130 4.135655 8.394482 9.721729 8.812962 10.748228 9.937309 11.088741 2.198219 3.516418 6.250561 2.754997 2.748509 1.106524 4.661003 4.082574 5.907585 5.464172 7.968785 10.193538 8.023761 9.328446 11.691570 10.483883 9.624633 10.407765 11.592508 11.894372 9.055484 2.567082 3.028572 3.198317 2.442027 3.723811 1.790225 0.000000 6.435761 8.364273 4.169981 6.975006 8.340260 7.369816 9.235218 8.371112 9.543006 2.225263 2.818765 5.109968 2.799667 3.508589 1.105003 4.181038 2.765531 5.145351 4.075107 6.440276 8.915179 6.581329 8.011327 10.213179 8.900548 7.968974 8.862499 10.129450 10.287269 7.866428 3.191393 2.522086 3.864891 3.718282 4.379733 1.784571 1.784497 0.000000 4.541225 6.864371 3.599679 5.891449 6.891618 6.468656 8.305762 7.966748 8.748298 2.821803 2.183411 3.427249 3.787486 2.527192 4.073541 1.093751 3.422855 2.155890 3.911961 6.069580 6.915618 6.055614 6.499389 9.045818 8.492968 8.164824 8.523942 8.871124 9.791003 6.010324 4.520295 4.500456 2.359065 3.609809 2.254272 4.060909 4.807029 4.723668 0.000000 4.652347 6.732206 3.918139 5.010164 6.464786 5.245898 7.293346 6.238694 7.461738 2.778795 2.184044 3.424299 3.090617 4.280106 2.812510 3.425026 1.096093 3.902129 2.154049 4.538998 7.026431 4.427193 5.919824 8.318371 7.038375 5.893738 6.706486 8.028111 8.216083 6.347465 4.003217 2.506107 4.632785 4.919585 4.787387 3.287447 3.746846 2.163569 4.345144 0.000000 2.564692 4.750991 5.252994 4.050546 4.730492 4.791682 6.230165 6.286510 6.760992 4.788316 3.466892 2.164611 5.608740 4.950667 5.862510 2.185631 3.900865 1.094604 3.429692 4.536585 4.577958 4.766189 4.651852 6.841323 6.606552 6.681478 6.942535 6.758279 7.846413 3.895494 6.559696 5.975985 4.687040 6.053303 4.695379 5.740352 6.810735 6.175897 2.494500 4.996546 0.000000 2.803016 4.604401 5.458795 2.668387 4.135673 2.993062 4.850234 3.920492 5.035969 4.743854 3.457807 2.194716 5.142189 6.017740 5.046200 3.911852 2.166173 3.445965 1.093692 2.153067 4.791044 2.427249 3.845512 5.894956 4.640518 3.617264 4.573666 5.653679 5.810646 4.439924 6.189989 4.641088 6.137453 6.892201 6.298380 5.203046 6.083765 4.507367 5.005466 2.456657 4.345529 0.000000 5.382284 8.153631 0.992675 6.274603 7.645305 6.125991 8.766594 7.481111 8.679688 2.683239 2.554537 4.187706 2.008224 3.321922 4.087917 2.910390 3.157877 3.734445 3.934915 6.441962 7.693648 5.282988 6.182268 9.709307 8.949367 7.642053 7.668034 8.810923 9.616094 7.560782 2.873258 2.422973 4.133470 4.005842 2.906392 4.826914 4.598549 4.308350 3.178744 3.577169 4.450172 4.730896 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9081290 0.1440399 0.1366682</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= 231 232 232 232 232 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13203 NPrTT= 66174 LenC2= 11317 LenP2D= 35843.</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= 238 RedAO= T EigKep= 5.88D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 230 230 230 230 230 MxSgAt= 43 MxSgA2= 43.</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">-848.226568997096</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.336510435601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109941438505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.613069138058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.276558702457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.624485324001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011416185943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.638820185624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014334861623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640486050823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001665865199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640543203585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057152762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640550223345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007019760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640525481048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024742297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640525356220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000124828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640525937602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000581382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640526063214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640526073511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640526073986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640526074130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640526074133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-848.640526074</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">8.451081966711e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.912810808546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.751747557765e+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=411476725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191424 IEndB=      191424 NGot=   939524096 MDV=   534873212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873212 LenY=   534816127</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=  28441 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">-4.49696917e-01 -9.25652650e-02 5.71591083e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007026311 0.005943589 -0.006673831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715135 0.022602118 -0.001462428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005157004 -0.016799802 -0.016218077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009241000 -0.008597619 -0.013988393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003583003 0.002140071 0.014779609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004706546 -0.006387360 0.004381896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006263916 0.000683108 -0.003668365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002089318 -0.007810465 0.005497215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009041629 -0.003430990 0.002764015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008531271 0.000999090 0.007246278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009981643 0.001664149 0.001087271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122694 -0.000265657 -0.012899539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006645826 0.000843445 0.002203933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014306 -0.003195927 -0.004745915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017394 0.003513568 0.001124386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006669751 -0.002066207 -0.009404178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000746266 -0.000897735 0.008207239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055797 -0.000014148 0.002417457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001722141 -0.000163887 0.003944878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006092807 0.000722683 -0.000579003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001228915 -0.008169457 0.004936824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000273616 0.000474807 0.000809294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002113402 0.003160920 -0.000589192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001716930 -0.000517957 -0.001043886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003691570 -0.001584358 -0.000373169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399606 0.001902212 0.000604296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000392105 -0.000237657 -0.000013996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001372558 -0.000829314 -0.001040626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050544 -0.000100137 0.000227901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006725769 0.000695481 -0.004280957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000615708 0.004844229 0.004062203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001429280 0.004576614 0.007830844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002923883 0.006264053 -0.002034138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005545232 -0.000144742 0.003884354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000179424 -0.002102434 -0.002979178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002069459 0.005051016 -0.001351753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006861750 -0.001882815 0.000427536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001942381 -0.002022553 0.006053815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001403235 0.001007213 -0.000434964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014180 0.000069373 0.001824686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002946427 -0.000023520 -0.003291225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002928802 -0.000486755 0.004527674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009325440 0.000573757 -0.001770790</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022602118</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005297495</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651796057322</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651859261087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063203765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651858039073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001222013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.652015555470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157516396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.652015855609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.652015801756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.652015989266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.652015997372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.652015997554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.652015997581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.652015997596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-848.652015998</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.443242080482e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.880243340796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.735881243844e+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=411476725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191424 IEndB=      191424 NGot=   939524096 MDV=   534873212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873212 LenY=   534816127</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">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 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 V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.795747 -18.752402 -18.750359 -9.969464 -9.961369 -9.950676 -9.937685 -9.921703 -9.913888 -9.912931 -9.912324 -9.909442 -9.907329 -9.905614 -9.904672 -9.900819 -9.896157 -9.888620 -9.880552 -0.970860 -0.921313 -0.918562 -0.786223 -0.761037 -0.736839 -0.690622 -0.681798 -0.675077 -0.652969 -0.619451 -0.606548 -0.579670 -0.559240 -0.549245 -0.539542 -0.511771 -0.502647 -0.483807 -0.459223 -0.442553 -0.435887 -0.419536 -0.414157 -0.410588 -0.404048 -0.398844 -0.394499 -0.382058 -0.380814 -0.369690 -0.357434 -0.355532 -0.349229 -0.344876 -0.334086 -0.331357 -0.325101 -0.317630 -0.314433 -0.305154 -0.299517 -0.294147 -0.290318 -0.287067 -0.277865 -0.275618 -0.265900 -0.262935 -0.233390 -0.216073 -0.211929 -0.195498 -0.045696 -0.032703 0.031006 0.052422 0.073904 0.074745 0.080707 0.089274 0.098351 0.100800 0.107908 0.110261 0.111912 0.117104 0.123797 0.124489 0.128370 0.131491 0.137347 0.142934 0.151155 0.155826 0.157850 0.162982 0.166197 0.168557 0.177392 0.179148 0.184318 0.186855 0.193169 0.196043 0.201540 0.205765 0.210671 0.212740 0.214911 0.217432 0.229573 0.239500 0.246180 0.253237 0.256336 0.264176 0.273772 0.281521 0.291563 0.297714 0.302225 0.305012 0.314647 0.317606 0.324942 0.330890 0.335181 0.341958 0.351016 0.361809 0.364183 0.369148 0.370575 0.381042 0.388412 0.396938 0.399782 0.403406 0.405221 0.410727 0.414376 0.418165 0.430600 0.434513 0.437963 0.448774 0.454264 0.469098 0.475449 0.480620 0.491390 0.503773 0.509550 0.511940 0.540883 0.548880 0.560247 0.602460 0.610798 0.618904 0.625414 0.631666 0.655251 0.673467 0.690869 0.706931 0.719509 0.764486 0.767089 0.791176 0.797346 0.829116 0.837495 0.855465 0.884075 0.896412 0.899148 0.926858 0.931121 0.941658 0.943362 0.959681 0.962326 0.968893 0.982578 0.989096 1.007467 1.025917 1.044978 1.055397 1.060778 1.075269 1.086709 1.102639 1.117630 1.119253 1.126028 1.139592 1.151785 1.156748 1.162584 1.169484 1.181936 1.200322 1.209253 1.220588 1.230658 1.253997 1.274436 1.308712 1.313994 1.382630 1.404312 1.432014 1.460396 1.511699 1.694467 1.755880 1.849375 22.312854 22.448215 22.517947 22.567444 22.571873 22.577610 22.595833 22.611307 22.635340 22.638501 22.657414 22.662963 22.678109 22.713707 22.729803 22.788499 41.508811 41.540211 41.590420</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.115948 29.118042 29.118679 15.956718 15.958366 15.958925 15.959200 15.959392 15.955150 15.954201 15.954112 15.954523 15.953962 15.956911 15.958320 15.958520 15.956942 15.956452 15.956069 2.485548 2.546644 2.526859 1.512009 1.426868 1.476361 1.555703 1.601668 1.527931 1.689011 1.328650 1.558188 1.566915 1.454240 1.513471 1.542145 1.108732 1.319638 1.514370 1.507214 1.494923 1.243455 1.280723 1.121971 1.163817 1.232932 1.095338 1.283367 1.298889 1.204483 1.375309 1.210893 1.263517 1.311549 1.263063 1.298964 1.183186 1.351101 1.197989 1.265491 1.503121 1.446408 1.545700 1.471264 1.229259 1.786167 1.663300 1.810777 1.885985 1.143508 2.195088 2.178111 1.739861 1.370077 1.634690 1.900112 1.454610 1.309072 1.593111 1.297493 1.574759 1.380518 1.091408 1.290417 1.236528 1.275125 1.215154 1.306523 1.239494 1.388665 1.401512 1.322118 1.249370 1.589475 1.338907 1.314343 1.450085 1.433201 1.001889 1.574467 1.424065 1.394742 1.407057 1.259379 1.240513 1.293735 1.444348 1.370311 1.350199 1.621709 1.475618 1.683723 1.387475 1.412439 1.559172 1.312011 1.304601 1.430228 1.445458 1.477049 1.813965 1.510855 1.363778 1.454023 1.438820 1.506010 1.574849 1.649507 1.735627 1.814028 1.491468 1.974349 1.694818 1.554121 1.775831 1.739454 1.901666 1.785247 1.895910 1.955719 2.040293 1.644536 2.313270 2.515441 2.075781 2.147886 2.171552 2.114349 2.155318 2.326713 2.276845 2.192275 2.100566 2.083715 2.231169 1.932658 1.914558 1.922612 2.589728 2.264028 2.483969 2.505061 2.510162 2.226652 1.940847 2.129759 2.166405 1.995340 2.197823 2.295053 2.579002 2.573164 2.564754 2.907440 2.762944 2.903217 2.971820 2.830152 2.880172 2.934885 2.906749 2.812552 3.031361 3.043709 3.108365 2.997055 2.908910 2.895220 2.901340 3.032321 2.758564 2.812966 2.769471 2.918941 2.627509 2.703320 2.772364 2.699435 2.787061 2.715985 2.733835 2.725118 2.779694 2.678330 2.790705 2.721573 2.790373 2.878397 2.635256 2.714649 3.022524 2.779629 2.888723 2.988812 3.056589 3.030518 3.024547 4.797284 4.900664 5.447769 57.407907 57.420194 57.405968 57.412774 57.402015 57.405960 57.411805 57.400023 57.383130 57.384867 57.400770 57.379894 57.389426 57.388364 57.399552 57.383193 105.849577 105.846891 105.839341</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.443242080482D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4126.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T07:31:59.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.296484 -0.435852 -0.433456 -0.050015 -0.153523 -0.465330 -0.440522 -0.400175 -0.399684 0.147280 0.439897 0.408387 -0.367074 -0.760495 -0.743889 -0.388382 -0.387140 -0.462336 -0.419970 0.239500 0.234090 0.230732 0.221222 0.224583 0.216555 0.196976 0.208534 0.196851 0.210175 0.348584 0.210531 0.197628 0.223288 0.218937 0.233463 0.232026 0.219966 0.207184 0.259585 0.226353 0.257889 0.245118 0.348993</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.95068 -9.93769 -9.92170 -9.91389 -9.91293 -9.91232 -9.90944 -9.90733 -9.90561 -9.90467 -9.90082 -9.89616 -9.88862 -9.88055 -0.97086 -0.92131 -0.91856 -0.78622 -0.76104 -0.73684 -0.69062 -0.68180 -0.67508 -0.65297 -0.61945 -0.60655 -0.57967 -0.55924 -0.54924 -0.53954 -0.51177 -0.50265 -0.48381 -0.45922 -0.44255 -0.43589 -0.41954 -0.41416 -0.41059 -0.40405 -0.39884 -0.39450 -0.38206 -0.38081 -0.36969 -0.35743 -0.35553 -0.34923 -0.34488 -0.33409 -0.33136 -0.32510 -0.31763 -0.31443 -0.30515 -0.29952 -0.29415 -0.29032 -0.28707 -0.27787 -0.27562 -0.26590 -0.26293 -0.23339 -0.21607 -0.21193 -0.19550</array>
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                           <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  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">19  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="238">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="238">1.13231 0.85937 0.93733 0.92938 0.96987 1.30079 1.16189 0.18784 0.47683 0.36420 1.13235 0.85944 0.94451 0.92635 1.14646 1.02786 1.26343 0.35912 0.33290 0.45325 1.13236 0.85947 0.94725 0.90531 1.06929 1.18871 1.17779 0.28371 0.45412 0.41977 1.17447 0.81396 0.74567 0.55179 0.78787 0.92287 0.82912 0.01403 0.11757 0.05601 1.17443 0.81401 0.73884 0.56449 0.89350 0.73259 0.92109 0.08051 0.01205 0.19023 1.17427 0.81421 0.72252 0.63677 0.90066 0.86156 0.90826 0.16042 0.10804 0.17547 1.17427 0.81421 0.72471 0.62097 0.88840 0.87958 0.90054 0.16583 0.09546 0.16773 1.17430 0.81426 0.72208 0.63263 0.84920 0.91878 0.88573 0.06020 0.18488 0.15108 1.17430 0.81429 0.72194 0.62950 0.88498 0.86287 0.90781 0.12559 0.09423 0.18133 1.17438 0.81392 0.72573 0.51842 0.84738 0.85577 0.86606 0.05944 -0.00166 0.01828 1.17440 0.81393 0.74751 0.44865 0.89815 0.77509 0.90690 -0.14038 0.23732 -0.29585 1.17446 0.81401 0.77534 0.31129 0.77263 0.81001 0.94986 -0.07405 0.19282 -0.11534 1.17446 0.81413 0.74247 0.63062 0.94747 0.79726 0.82296 0.22250 0.08210 0.11237 1.17424 0.81425 0.72239 0.71887 0.89626 0.92105 0.89131 0.21593 0.21919 0.17386 1.17427 0.81427 0.72379 0.71071 0.91666 0.89910 0.88550 0.20951 0.20387 0.18154 1.17439 0.81400 0.75036 0.56710 0.92726 0.75423 0.93127 0.07631 0.25645 0.13449 1.17437 0.81395 0.74820 0.56729 0.91613 0.76162 0.93603 0.06167 0.24578 0.17105 1.17433 0.81405 0.74548 0.57069 0.91624 0.78591 0.92946 0.08212 0.25291 0.16735 1.17431 0.81407 0.74439 0.54189 0.92997 0.80181 0.90783 0.09850 0.28112 0.09798 0.51423 0.27205 0.51404 0.28379 0.51474 0.25227 0.51051 0.27424 0.51269 0.25968 0.51101 0.27922 0.51304 0.29052 0.51412 0.27709 0.51297 0.28852 0.51452 0.27609 0.48287 0.16698 0.51662 0.27289 0.51654 0.29710 0.51089 0.27233 0.51131 0.27481 0.50917 0.25429 0.50934 0.25986 0.51028 0.27780 0.51354 0.27628 0.51766 0.22563 0.51740 0.25604 0.51242 0.23756 0.51650 0.24289 0.48575 0.16794</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.319807 -0.445664 -0.437780 -0.013355 -0.121751 -0.462177 -0.431701 -0.393134 -0.396824 0.122282 0.434281 0.388972 -0.346336 -0.747352 -0.719210 -0.385862 -0.396106 -0.438562 -0.391862 0.213724 0.202173 0.232988 0.215245 0.227630 0.209762 0.196436 0.208789 0.198512 0.209392 0.350149 0.210486 0.186358 0.216777 0.213883 0.236542 0.230804 0.211919 0.210178 0.256715 0.226552 0.250019 0.240614 0.346302</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">-3.83027401e-01 -1.79076120e-01 6.94957882e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9736 -0.4552 1.7664</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0677</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.6112 -127.8678 -109.8503</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.1968 0.0695 -1.8320</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1653 -9.0914 8.9261 20.1968 0.0695 -1.8320</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.1775 32.9617 20.4606 -22.2006 14.0333 45.8297 -1.9955 11.7685 11.1797 -14.5435</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8948.2759 -1008.6022 -775.2058 436.5553 96.3085 186.3155 103.9728 31.2096 98.2028 -1936.5291 -1622.5163 -290.6319 25.2835 15.2156 2.1311</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">-848.652016</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.325E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.482E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1228639,-6.7592273,6.6363634,15.0158415,0.0516525,-1.3620317</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H24O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3830274 -0.1790761 0.6949579</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="-1.55347545"
                        y3="0.23733375"
                        z3="-1.08631555">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000030774 0.000000261 -0.000008442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001230 0.000015001 -0.000020280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001164 -0.000031781 -0.000014339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000022267 -0.000000787 0.000013289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002968 -0.000027777 0.000003669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009092 0.000002715 -0.000003063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011958 0.000003753 0.000005652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006497 -0.000008542 0.000008583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005333 -0.000007456 -0.000008778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000028133 0.000009125 0.000001915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025287 -0.000017940 0.000007727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028296 0.000003902 0.000000246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004086 0.000017331 0.000028182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003980 0.000007418 0.000000819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003754 -0.000002208 0.000006410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016545 0.000007143 0.000000647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000952 0.000011570 -0.000001777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007100 -0.000002196 -0.000008850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010007 -0.000000017 -0.000003290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004533 -0.000006664 -0.000010504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005304 0.000014071 0.000009657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000364 -0.000002373 -0.000001516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001336 -0.000001931 0.000002903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002988 -0.000003838 -0.000004689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001023 0.000000120 -0.000008629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001195 -0.000001296 -0.000002488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000232 -0.000000503 0.000002814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001730 -0.000002821 0.000006211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004733 0.000004097 0.000000461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003632 0.000005571 0.000006766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007198 -0.000007830 -0.000012468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003629 -0.000002852 -0.000003238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002264 0.000002459 -0.000002388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003848 0.000004786 0.000001970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011190 -0.000003330 -0.000000948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002777 0.000005719 -0.000000120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001920 0.000007048 0.000000564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000296 0.000002271 -0.000001102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000004406 0.000001951 -0.000003774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000546 0.000002116 0.000001840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000005603 -0.000001264 -0.000000244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001445 -0.000001499 0.000002957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000018212 0.000006478 0.000007644</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.70926821"
                        y3="2.06950435"
                        z3="-1.00153582"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.15493566"
                        y3="-2.32983237"
                        z3="-0.36138372"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.62114224"
                        y3="0.05383245"
                        z3="-0.065665"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.88388757"
                        y3="0.64117237"
                        z3="-0.72061505"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.81510117"
                        y3="-1.42903001"
                        z3="0.30170793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.09685825"
                        y3="0.49218513"
                        z3="0.21098637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.03310438"
                        y3="-1.58838149"
                        z3="1.24679976"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.31224972"
                        y3="-0.98597824"
                        z3="0.61530889"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.12152572"
                        y3="0.13866388"
                        z3="0.1923487"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.61018804"
                        y3="0.19174208"
                        z3="-0.13454868"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.2031195"
                        y3="0.19611277"
                        z3="-0.69640887"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.46697567"
                        y3="-1.31751082"
                        z3="0.65136548"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.0042467"
                        y3="0.49116623"
                        z3="-1.0305119"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.47212575"
                        y3="1.10719602"
                        z3="1.35647994"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.11875339"
                        y3="0.30305004"
                        z3="-1.46414899"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.64348267"
                        y3="0.06511087"
                        z3="0.89894912"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.73799184"
                        y3="0.30974789"
                        z3="-1.7459951"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.25639485"
                        y3="0.06552771"
                        z3="0.63798739"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.37554366"
                        y3="0.66582328"
                        z3="0.82751144"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.05941974"
                        y3="0.08138601"
                        z3="-1.66709695"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.90019364"
                        y3="-1.83801366"
                        z3="0.76800588"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.98673675"
                        y3="-2.00135132"
                        z3="-0.63115651"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.98749371"
                        y3="0.90083578"
                        z3="-0.29940801"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.92519348"
                        y3="1.1159587"
                        z3="1.11045245"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.82523521"
                        y3="-1.07916386"
                        z3="2.21052878"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.18490471"
                        y3="-2.6594854"
                        z3="1.47748756"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.58961272"
                        y3="-1.5794032"
                        z3="-0.27989703"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.15933528"
                        y3="-1.06111295"
                        z3="1.32270297"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.87229602"
                        y3="2.16277687"
                        z3="-1.52734554"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.55465683"
                        y3="-1.41183423"
                        z3="0.8147662"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.94330086"
                        y3="-1.54044332"
                        z3="1.60642197"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.7376567"
                        y3="1.4775938"
                        z3="-1.45192341"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.06564006"
                        y3="0.5299761"
                        z3="-0.72366302"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.9192002"
                        y3="-0.27477176"
                        z3="-1.82148547"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.2628488"
                        y3="2.1524301"
                        z3="1.06634822"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.546432"
                        y3="1.02903227"
                        z3="1.60976005"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.89606127"
                        y3="0.89113003"
                        z3="2.2743562"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.82018841"
                        y3="0.39494758"
                        z3="-2.29831671"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.96878921"
                        y3="-0.03380643"
                        z3="1.94097139"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.37132822"
                        y3="0.40167551"
                        z3="-2.77325625"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.44296859"
                        y3="-0.02959541"
                        z3="1.47345436"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.19011916"
                        y3="-2.25539407"
                        z3="-0.58272443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24O3/c1-16(2,11-17)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)18/h7-10,14-15,17-18H,3-6,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,8,7,6,16,17,18,19,13,11,12,5,4,10,3,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:43OOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;;s10;s1;s3s10;s10;s10;s11;s11;s12s16;s12s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s3;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183077</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24O3)]</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="-1.55348"
                        y3="0.23733"
                        z3="-1.08632"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.70927"
                        y3="2.0695"
                        z3="-1.00154"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.15494"
                        y3="-2.32983"
                        z3="-0.36138"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.62114"
                        y3="0.05383"
                        z3="-0.06567"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.88389"
                        y3="0.64117"
                        z3="-0.72062"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.8151"
                        y3="-1.42903"
                        z3="0.30171"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.09686"
                        y3="0.49219"
                        z3="0.21099"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.0331"
                        y3="-1.58838"
                        z3="1.2468"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.31225"
                        y3="-0.98598"
                        z3="0.61531"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.12153"
                        y3="0.13866"
                        z3="0.19235"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.61019"
                        y3="0.19174"
                        z3="-0.13455"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.20312"
                        y3="0.19611"
                        z3="-0.69641"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.46698"
                        y3="-1.31751"
                        z3="0.65137"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.00425"
                        y3="0.49117"
                        z3="-1.03051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.47213"
                        y3="1.1072"
                        z3="1.35648"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.11875"
                        y3="0.30305"
                        z3="-1.46415"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.64348"
                        y3="0.06511"
                        z3="0.89895"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.73799"
                        y3="0.30975"
                        z3="-1.7460"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.2564"
                        y3="0.06553"
                        z3="0.63799"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.37554"
                        y3="0.66582"
                        z3="0.82751"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.05942"
                        y3="0.08139"
                        z3="-1.6671"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.90019"
                        y3="-1.83801"
                        z3="0.76801"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.98674"
                        y3="-2.00135"
                        z3="-0.63116"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.98749"
                        y3="0.90084"
                        z3="-0.29941"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.92519"
                        y3="1.11596"
                        z3="1.11045"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.82524"
                        y3="-1.07916"
                        z3="2.21053"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.1849"
                        y3="-2.65949"
                        z3="1.47749"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.58961"
                        y3="-1.5794"
                        z3="-0.2799"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.15934"
                        y3="-1.06111"
                        z3="1.3227"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.8723"
                        y3="2.16278"
                        z3="-1.52735"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.55466"
                        y3="-1.41183"
                        z3="0.81477"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9433"
                        y3="-1.54044"
                        z3="1.60642"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.73766"
                        y3="1.47759"
                        z3="-1.45192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.06564"
                        y3="0.52998"
                        z3="-0.72366"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.9192"
                        y3="-0.27477"
                        z3="-1.82149"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.26285"
                        y3="2.15243"
                        z3="1.06635"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.54643"
                        y3="1.02903"
                        z3="1.60976"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.89606"
                        y3="0.89113"
                        z3="2.27436"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.82019"
                        y3="0.39495"
                        z3="-2.29832"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.96879"
                        y3="-0.03381"
                        z3="1.94097"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.37133"
                        y3="0.40168"
                        z3="-2.77326"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.44297"
                        y3="-0.0296"
                        z3="1.47345"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.19012"
                        y3="-2.25539"
                        z3="-0.58272"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
               </bondArray>
               <formula concise="C 16 H 24 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H24O3/c1-16(2,11-17)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)18/h7-10,14-15,17-18H,3-6,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,8,7,6,16,17,18,19,13,11,12,5,4,10,3,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:43OOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;;s10;s1;s3s10;s10;s10;s11;s11;s12s16;s12s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s3;/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-20347.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=000183077-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183077</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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">0.000289 0.000068 0.053918 0.015598</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">-9.041962e-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">1451.3858940949</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-1.553475"
                                 y3="0.237334"
                                 z3="-1.086316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.709268"
                                 y3="2.069504"
                                 z3="-1.001536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.154936"
                                 y3="-2.329832"
                                 z3="-0.361384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.621142"
                                 y3="0.053832"
                                 z3="-0.065665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.883888"
                                 y3="0.641172"
                                 z3="-0.720615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.815101"
                                 y3="-1.42903"
                                 z3="0.301708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.096858"
                                 y3="0.492185"
                                 z3="0.210986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.033104"
                                 y3="-1.588381"
                                 z3="1.2468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.31225"
                                 y3="-0.985978"
                                 z3="0.615309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.121526"
                                 y3="0.138664"
                                 z3="0.192349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.610188"
                                 y3="0.191742"
                                 z3="-0.134549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.203119"
                                 y3="0.196113"
                                 z3="-0.696409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.466976"
                                 y3="-1.317511"
                                 z3="0.651365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.004247"
                                 y3="0.491166"
                                 z3="-1.030512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.472126"
                                 y3="1.107196"
                                 z3="1.35648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.118753"
                                 y3="0.30305"
                                 z3="-1.464149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.643483"
                                 y3="0.065111"
                                 z3="0.898949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.737992"
                                 y3="0.309748"
                                 z3="-1.745995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.256395"
                                 y3="0.065528"
                                 z3="0.637987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.375544"
                                 y3="0.665823"
                                 z3="0.827511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.05942"
                                 y3="0.081386"
                                 z3="-1.667097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.900194"
                                 y3="-1.838014"
                                 z3="0.768006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.986737"
                                 y3="-2.001351"
                                 z3="-0.631157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.987494"
                                 y3="0.900836"
                                 z3="-0.299408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.925193"
                                 y3="1.115959"
                                 z3="1.110452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.825235"
                                 y3="-1.079164"
                                 z3="2.210529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.184905"
                                 y3="-2.659485"
                                 z3="1.477488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.589613"
                                 y3="-1.579403"
                                 z3="-0.279897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.159335"
                                 y3="-1.061113"
                                 z3="1.322703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.872296"
                                 y3="2.162777"
                                 z3="-1.527346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.554657"
                                 y3="-1.411834"
                                 z3="0.814766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.943301"
                                 y3="-1.540443"
                                 z3="1.606422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.737657"
                                 y3="1.477594"
                                 z3="-1.451923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.06564"
                                 y3="0.529976"
                                 z3="-0.723663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.9192"
                                 y3="-0.274772"
                                 z3="-1.821485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.262849"
                                 y3="2.15243"
                                 z3="1.066348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.546432"
                                 y3="1.029032"
                                 z3="1.60976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.896061"
                                 y3="0.89113"
                                 z3="2.274356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.820188"
                                 y3="0.394948"
                                 z3="-2.298317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.968789"
                                 y3="-0.033806"
                                 z3="1.940971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.371328"
                                 y3="0.401676"
                                 z3="-2.773256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.442969"
                                 y3="-0.029595"
                                 z3="1.473454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.190119"
                                 y3="-2.255394"
                                 z3="-0.582724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-16(2,11-17)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)18/h7-10,14-15,17-18H,3-6,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,8,7,6,16,17,18,19,13,11,12,5,4,10,3,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:43OOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;;s10;s1;s3s10;s10;s10;s11;s11;s12s16;s12s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.830455 0.000000 6.300938 9.033806 0.000000 1.488393 2.474431 7.189196 0.000000 2.393250 1.466131 8.577797 1.538979 0.000000 2.509000 3.838974 7.059217 1.539955 2.544246 0.000000 3.781997 2.425603 9.689535 2.529399 1.536676 2.984244 0.000000 3.863318 4.305811 8.377351 2.532403 2.977229 1.549878 2.556020 0.000000 4.303535 3.810474 9.611841 2.964286 2.544116 2.555464 1.547526 1.548510 0.000000 5.818106 8.153210 2.530061 6.748136 8.072959 7.112413 9.225179 8.401937 9.509987 0.000000 4.271303 6.649299 2.965811 5.233601 6.535938 5.678995 7.720636 7.015005 8.044522 1.547198 0.000000 1.406125 3.986951 5.048295 2.502982 3.707657 3.234158 4.985951 4.650727 5.405660 4.415399 2.868868 0.000000 6.456230 9.003050 1.465545 7.255076 8.686524 7.291320 9.743503 8.525214 9.784911 1.565400 2.518564 5.090908 0.000000 6.562870 8.855356 3.021108 7.698620 8.894801 8.161138 10.177114 9.549051 10.550867 1.548820 2.573698 5.226408 2.527584 0.000000 6.559861 8.568634 3.855493 7.310713 8.622904 7.787725 9.656907 8.922842 10.033181 1.554405 2.555002 5.186747 2.525157 2.521979 0.000000 3.692199 6.107389 3.506309 4.948179 6.057959 5.519173 7.409918 6.983702 7.823397 2.604248 1.421877 2.447846 3.551868 2.923954 3.760447 0.000000 3.767158 6.023403 3.692098 4.372372 5.788494 4.740055 6.788806 5.922725 7.040416 2.577866 1.420800 2.443822 3.153578 3.898599 3.049016 2.422133 0.000000 2.385632 4.840360 4.534318 3.764676 4.745842 4.454313 6.156991 5.943322 6.622695 3.903172 2.473015 1.414296 4.722354 4.329637 4.919861 1.409249 2.806330 0.000000 2.505667 4.736078 4.683494 2.962344 4.395351 3.432328 5.387178 4.637442 5.667097 3.891424 2.480541 1.417328 4.431926 5.050461 4.401556 2.818469 1.411423 2.444371 0.000000 2.126531 2.663560 7.282485 1.110232 2.161574 2.204107 2.795676 2.829266 3.376051 6.549294 5.099788 2.694882 7.126340 7.612100 6.882238 5.057867 4.064300 4.055099 2.706174 0.000000 2.577089 2.125604 8.659937 2.152670 1.113553 2.775947 2.184543 3.358513 2.813934 8.389797 6.844308 3.978248 8.946039 9.095231 9.109423 6.185479 6.253636 4.803492 4.892844 3.065954 0.000000 2.804602 4.655397 6.179159 2.189487 3.506765 1.105331 3.994842 2.200197 3.520143 6.363941 5.027729 3.026920 6.389474 7.505402 7.044645 5.071351 4.024510 4.230025 2.879454 2.549254 3.778370 0.000000 2.696872 4.151035 7.154311 2.162688 2.792098 1.107812 3.373357 2.189098 2.827131 7.468951 6.031737 3.547060 7.594099 8.380212 8.321563 5.663053 5.296265 4.523013 4.049768 3.100820 2.561565 1.779020 0.000000 4.551921 2.655011 10.644714 3.479135 2.161018 3.981670 1.104867 3.522300 2.202891 10.149631 8.628449 5.840654 10.729444 11.023643 10.591893 8.211286 7.769576 6.904648 6.368877 3.790958 2.501907 5.034550 4.187755 0.000000 4.119011 2.616909 9.822857 2.796429 2.159293 3.403458 1.107972 2.850942 2.193882 9.145553 7.693255 5.138954 9.713155 10.176830 9.400543 7.543644 6.655563 6.393820 5.308058 2.604494 3.087828 4.241915 4.063057 1.778333 0.000000 4.214647 4.499436 8.477148 2.813286 3.399206 2.187778 2.843296 1.109633 2.182802 8.288979 6.966295 4.816258 8.440887 9.535724 8.622979 7.123536 5.739032 6.197274 4.521384 2.656939 4.054344 2.522401 3.103013 3.859475 2.690472 0.000000 4.678576 5.360516 8.546524 3.491241 3.977010 2.184683 3.516918 1.106130 2.194285 8.858782 7.543305 5.360493 8.794226 10.032805 9.441754 7.560816 6.459740 6.591062 5.277841 3.841085 4.173312 2.529443 2.512992 4.368360 3.864805 1.778799 0.000000 4.499028 4.167851 9.773741 3.394874 2.834552 2.838801 2.185235 2.180276 1.109269 9.873246 8.390162 5.686849 10.103010 10.820377 10.542018 8.022779 7.510778 6.764386 6.141996 4.074019 2.650290 3.844059 2.660148 2.512026 3.104755 3.092813 2.495633 0.000000 5.357545 4.604962 10.527582 3.960995 3.500083 3.515920 2.185751 2.191947 1.106167 10.412169 8.977626 6.413575 10.650583 11.514024 10.850376 8.840488 7.895056 7.672632 6.549790 4.188627 3.828035 4.364808 3.842785 2.551474 2.511533 2.497315 2.545020 1.778070 0.000000 2.375106 0.992823 8.421698 2.578224 1.997352 4.031102 3.280450 4.807759 4.523163 7.481172 5.990200 3.418001 8.409762 8.067283 7.960605 5.326645 5.538896 4.063952 4.344632 2.834252 2.400205 4.713804 4.261011 3.578377 3.502598 5.038847 5.831482 4.789974 5.414875 0.000000 7.540518 10.061758 2.045793 8.352666 9.780509 8.385486 10.837186 9.599114 10.877077 2.201207 3.484617 6.166127 1.103923 2.707289 2.794788 4.465391 4.181595 5.720280 5.503220 8.197860 10.040908 7.467169 8.682951 11.824173 10.784453 9.489004 9.841489 11.199157 11.730244 9.448644 0.000000 6.373843 8.854094 2.130771 6.959131 8.452185 6.884090 9.370341 7.984652 9.324964 2.202446 2.794394 5.050887 1.111786 3.493775 2.711479 4.019434 2.892660 4.993587 4.136458 6.738109 8.797147 5.910831 7.296891 10.402534 9.271065 7.805631 8.205889 9.717827 10.117979 8.365806 1.799924 0.000000 6.422636 8.479608 4.003165 7.622384 8.692839 8.280570 10.022673 9.675203 10.551932 2.208162 2.813363 5.159870 3.508518 1.105304 2.845141 2.870255 4.134685 4.177040 5.142311 7.513483 8.909785 7.744831 8.511344 10.802306 10.003360 9.657830 10.262017 10.833807 11.527707 7.641109 3.762202 4.369556 0.000000 7.633352 9.899302 3.458401 8.724669 9.950150 9.151866 11.201623 10.504989 11.556269 2.184441 3.521591 6.277702 2.803504 1.105540 2.683182 4.022155 4.733333 5.429318 5.984741 8.583600 10.178808 8.443161 9.400091 12.066299 11.158215 10.441658 10.958622 11.852904 12.496767 9.121329 2.529524 3.770975 1.786584 0.000000 6.534390 8.978775 2.634249 7.749041 8.918813 8.103066 10.248931 9.554250 10.541648 2.205162 2.897400 5.265518 2.721543 1.104324 3.494163 2.881678 4.271604 4.222542 5.282666 7.817620 8.987007 7.460116 8.179352 11.074960 10.365446 9.662780 9.972703 10.701108 11.542885 8.169184 2.940499 3.782175 1.800089 1.779651 0.000000 6.490854 8.236363 4.705394 7.285252 8.476229 7.969248 9.544222 9.102146 10.086405 2.199795 2.831561 5.184531 3.500624 2.776021 1.104757 3.797469 3.353506 4.871280 4.537657 6.807004 9.001172 7.348180 8.525955 10.416396 9.246423 8.784615 9.730782 10.621203 10.909377 7.591946 3.799479 3.745811 2.650007 3.014391 3.829058 0.000000 7.635725 9.673129 4.135654 8.394482 9.721729 8.812962 10.748228 9.937309 11.088741 2.198219 3.516418 6.250560 2.754997 2.748509 1.106523 4.661003 4.082574 5.907585 5.464172 7.968785 10.193538 8.023761 9.328446 11.691570 10.483883 9.624633 10.407765 11.592508 11.894372 9.055484 2.567082 3.028571 3.198316 2.442027 3.723811 1.790225 0.000000 6.435760 8.364273 4.169981 6.975005 8.340260 7.369815 9.235218 8.371111 9.543006 2.225262 2.818765 5.109968 2.799668 3.508589 1.105003 4.181038 2.765531 5.145350 4.075106 6.440276 8.915179 6.581329 8.011327 10.213178 8.900547 7.968974 8.862498 10.129450 10.287268 7.866427 3.191393 2.522085 3.864891 3.718282 4.379732 1.784571 1.784497 0.000000 4.541224 6.864370 3.599679 5.891449 6.891618 6.468656 8.305761 7.966747 8.748298 2.821804 2.183411 3.427248 3.787486 2.527192 4.073541 1.093752 3.422855 2.155889 3.911960 6.069580 6.915618 6.055614 6.499388 9.045818 8.492967 8.164824 8.523942 8.871124 9.791003 6.010324 4.520295 4.500456 2.359066 3.609810 2.254273 4.060909 4.807030 4.723668 0.000000 4.652346 6.732206 3.918139 5.010163 6.464786 5.245897 7.293345 6.238693 7.461738 2.778795 2.184044 3.424299 3.090618 4.280107 2.812510 3.425026 1.096092 3.902129 2.154049 4.538998 7.026431 4.427194 5.919824 8.318371 7.038374 5.893738 6.706486 8.028111 8.216083 6.347464 4.003217 2.506108 4.632784 4.919585 4.787386 3.287447 3.746846 2.163569 4.345144 0.000000 2.564691 4.750990 5.252995 4.050546 4.730492 4.791682 6.230165 6.286509 6.760992 4.788316 3.466892 2.164611 5.608740 4.950667 5.862510 2.185631 3.900865 1.094604 3.429692 4.536585 4.577958 4.766189 4.651852 6.841323 6.606552 6.681477 6.942535 6.758279 7.846413 3.895493 6.559697 5.975985 4.687041 6.053303 4.695380 5.740351 6.810735 6.175896 2.494499 4.996545 0.000000 2.803016 4.604400 5.458796 2.668386 4.135673 2.993062 4.850233 3.920492 5.035969 4.743855 3.457807 2.194716 5.142190 6.017740 5.046200 3.911852 2.166173 3.445965 1.093693 2.153066 4.791043 2.427250 3.845512 5.894955 4.640517 3.617264 4.573666 5.653679 5.810645 4.439924 6.189990 4.641089 6.137453 6.892201 6.298380 5.203046 6.083765 4.507367 5.005466 2.456658 4.345529 0.000000 5.382284 8.153630 0.992675 6.274602 7.645305 6.125991 8.766593 7.481111 8.679688 2.683239 2.554536 4.187705 2.008224 3.321922 4.087917 2.910390 3.157876 3.734445 3.934914 6.441962 7.693648 5.282988 6.182268 9.709307 8.949366 7.642053 7.668034 8.810923 9.616093 7.560782 2.873258 2.422973 4.133471 4.005842 2.906392 4.826914 4.598549 4.308349 3.178745 3.577169 4.450172 4.730896 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24O3</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="1.56611"
                                 y3="-0.825511"
                                 z3="-0.636776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.752951"
                                 y3="-2.234368"
                                 z3="0.478715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.180526"
                                 y3="1.617715"
                                 z3="-1.478591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.636382"
                                 y3="-0.065353"
                                 z3="0.064645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.905068"
                                 y3="-0.91273"
                                 z3="-0.137461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.807412"
                                 y3="1.351455"
                                 z3="-0.51403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.12069"
                                 y3="-0.231408"
                                 z3="0.510177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.02797"
                                 y3="2.049148"
                                 z3="0.13834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.313441"
                                 y3="1.203577"
                                 z3="-0.036177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.1023"
                                 y3="-0.051117"
                                 z3="0.421433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.592187"
                                 y3="-0.270987"
                                 z3="0.166407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.217515"
                                 y3="-0.576478"
                                 z3="-0.326188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.469616"
                                 y3="1.392548"
                                 z3="-0.059595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.985969"
                                 y3="-1.065023"
                                 z3="-0.34666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.429812"
                                 y3="-0.152162"
                                 z3="1.937579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.1066"
                                 y3="-1.138706"
                                 z3="-0.849961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.621827"
                                 y3="0.449733"
                                 z3="0.913158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.727566"
                                 y3="-1.295903"
                                 z3="-1.093966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.236453"
                                 y3="0.309972"
                                 z3="0.682244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.406283"
                                 y3="-0.036667"
                                 z3="1.150392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.065686"
                                 y3="-1.015712"
                                 z3="-1.234546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.888434"
                                 y3="1.947172"
                                 z3="-0.364505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.964002"
                                 y3="1.266581"
                                 z3="-1.60743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.015142"
                                 y3="-0.853065"
                                 z3="0.325167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.964747"
                                 y3="-0.207785"
                                 z3="1.606866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.834266"
                                 y3="2.202826"
                                 z3="1.220073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.163007"
                                 y3="3.052247"
                                 z3="-0.307847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.575602"
                                 y3="1.159015"
                                 z3="-1.1131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.163193"
                                 y3="1.689458"
                                 z3="0.479037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.914661"
                                 y3="-2.6279"
                                 z3="0.120804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.557776"
                                 y3="1.553839"
                                 z3="0.032822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.944291"
                                 y3="2.140382"
                                 z3="0.573529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.705207"
                                 y3="-2.107681"
                                 z3="-0.110574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.044774"
                                 y3="-0.926615"
                                 z3="-0.060316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.918404"
                                 y3="-0.910755"
                                 z3="-1.438067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.204607"
                                 y3="-1.165647"
                                 z3="2.315227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.503809"
                                 y3="0.049122"
                                 z3="2.111962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.852203"
                                 y3="0.56877"
                                 z3="2.543928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.811172"
                                 y3="-1.71128"
                                 z3="-1.459904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.942756"
                                 y3="1.13983"
                                 z3="1.701947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.365319"
                                 y3="-1.971237"
                                 z3="-1.87554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.466001"
                                 y3="0.885896"
                                 z3="1.291369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.21588"
                                 y3="1.437126"
                                 z3="-1.627754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-16(2,11-17)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)18/h7-10,14-15,17-18H,3-6,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,8,7,6,16,17,18,19,13,11,12,5,4,10,3,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:43OOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;;s10;s1;s3s10;s10;s10;s11;s11;s12s16;s12s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9081291 0.1440399 0.1366682</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= 13203 NPrTT= 66174 LenC2= 11317 LenP2D= 35843.</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= 238 RedAO= T EigKep= 5.88D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 231 231 231 231 231 MxSgAt= 43 MxSgA2= 43.</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">-848.261655530554</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.362566967581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100911437027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.622129615248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259562647666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.634453168845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012323553597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649899245392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015446076547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651726095402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001826850011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651796043351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069947948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651803243994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007200644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651998891339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195647344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651998841857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651999347225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000505368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651999552943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651999564049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651999564509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651999564636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.651999564659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-848.651999565</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">8.443242216386e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.880243299950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.735881184651e+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=411477125.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191824 IEndB=      191824 NGot=   939524096 MDV=   534872812</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872812 LenY=   534815727</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=  28441 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523424 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=411297865.</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= 28441 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.21D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 8.64D+01 2.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.95D-01 3.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.42D-05 4.58D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 6.23D-09 6.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.34D-13 6.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.62D-16 1.75D-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 587 with 132 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 184.19 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">254.015 4.337 152.846 -4.069 13.909 145.707</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">372.775 -1.109 262.386 -8.709 49.667 274.399</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">PT3438.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T07:46:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.79575 -18.75240 -18.75036 -9.96947 -9.96138 -9.95068 -9.93768 -9.92169 -9.91389 -9.91293 -9.91233 -9.90945 -9.90733 -9.90562 -9.90467 -9.90083 -9.89616 -9.88861 -9.88055 -0.97087 -0.92131 -0.91856 -0.78623 -0.76105 -0.73684 -0.69062 -0.68180 -0.67507 -0.65297 -0.61945 -0.60654 -0.57967 -0.55924 -0.54925 -0.53954 -0.51177 -0.50265 -0.48381 -0.45923 -0.44255 -0.43589 -0.41953 -0.41416 -0.41059 -0.40405 -0.39884 -0.39450 -0.38206 -0.38081 -0.36969 -0.35743 -0.35553 -0.34922 -0.34487 -0.33409 -0.33136 -0.32510 -0.31763 -0.31443 -0.30516 -0.29952 -0.29415 -0.29032 -0.28707 -0.27787 -0.27562 -0.26590 -0.26294 -0.23339 -0.21607 -0.21193 -0.19550</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.04569 -0.03271 0.03098 0.05243 0.07389 0.07475 0.08071 0.08927 0.09835 0.10080 0.10791 0.11026 0.11191 0.11711 0.12380 0.12449 0.12838 0.13149 0.13733 0.14294 0.15114 0.15583 0.15784 0.16299 0.16620 0.16856 0.17739 0.17915 0.18432 0.18686 0.19317 0.19604 0.20154 0.20577 0.21067 0.21274 0.21491 0.21743 0.22958 0.23948 0.24617 0.25324 0.25634 0.26418 0.27379 0.28151 0.29156 0.29771 0.30223 0.30500 0.31465 0.31760 0.32495 0.33090 0.33519 0.34196 0.35102 0.36179 0.36419 0.36915 0.37057 0.38099 0.38839 0.39694 0.39977 0.40342 0.40519 0.41073 0.41431 0.41815 0.43058 0.43448 0.43792 0.44876 0.45426 0.46908 0.47545 0.48062 0.49139 0.50378 0.50955 0.51193 0.54090 0.54884 0.56023 0.60247 0.61080 0.61886 0.62537 0.63169 0.65522 0.67345 0.69087 0.70692 0.71949 0.76450 0.76707 0.79117 0.79735 0.82913 0.83747 0.85546 0.88408 0.89643 0.89914 0.92686 0.93114 0.94166 0.94336 0.95969 0.96232 0.96890 0.98259 0.98909 1.00747 1.02592 1.04500 1.05541 1.06077 1.07527 1.08670 1.10263 1.11763 1.11926 1.12603 1.13958 1.15177 1.15674 1.16257 1.16949 1.18195 1.20032 1.20926 1.22058 1.23066 1.25400 1.27443 1.30871 1.31398 1.38263 1.40431 1.43203 1.46038 1.51167 1.69446 1.75588 1.84932 22.31285 22.44821 22.51795 22.56744 22.57187 22.57761 22.59583 22.61132 22.63534 22.63850 22.65742 22.66296 22.67811 22.71372 22.72980 22.78850 41.50881 41.54022 41.59041</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.319781 -0.445699 -0.437788 -0.013420 -0.121563 -0.462303 -0.431898 -0.393162 -0.396631 0.122960 0.434044 0.389115 -0.346460 -0.747459 -0.719242 -0.386084 -0.395872 -0.438412 -0.392176 0.213750 0.202168 0.233001 0.215263 0.227641 0.209787 0.196459 0.208790 0.198496 0.209369 0.350151 0.210462 0.186308 0.216771 0.213881 0.236540 0.230776 0.211862 0.210143 0.256747 0.226518 0.249983 0.240658 0.346307</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.319781 -0.095548 -0.091481 0.200331 0.080604 -0.014039 0.005530 0.012086 0.011234 0.122960 0.434044 0.389115 0.050309 -0.080266 -0.066462 -0.129336 -0.169354 -0.188430 -0.151518</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">3.84100826e-01 5.57753113e-01 4.50771346e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.54015130e+02 4.33712938e+00 1.52845525e+02 -4.06863076e+00 1.39087054e+01 1.45706767e+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">-34.7576 -4.0003 -0.0005 0.0004 0.0008 7.5570 12.7704 32.4834 57.4654</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">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|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">-24.5464 30.5496 57.3920 66.8423 70.6262 117.8176 127.5699 170.1210 178.3399 186.1346 198.4628 210.5901 252.9484 282.5606 285.5729 311.2603 321.6478 338.7264 351.6002 370.9672 387.3333 401.1747 414.8874 421.1648 436.4341 449.2607 461.6867 500.3799 515.8678 543.4615 550.0649 571.0855 637.1815 664.1098 735.0748 783.8073 794.4972 821.1537 837.3222 839.1564 845.1102 859.4358 886.7200 887.9510 917.9127 935.2319 944.0798 946.2476 961.6232 968.4908 984.0240 991.5977 1001.2936 1017.9131 1027.6398 1050.2601 1059.9356 1098.1192 1100.2784 1111.9646 1121.0544 1132.3228 1145.3707 1178.9972 1181.8013 1204.3628 1208.9621 1227.1202 1230.3916 1239.6388 1259.7282 1279.8824 1291.0185 1303.5941 1308.1433 1316.0323 1322.2732 1330.2432 1338.1609 1343.7437 1359.3186 1364.6296 1372.6143 1376.7875 1384.7608 1398.0674 1414.3199 1459.8036 1466.0557 1466.3989 1468.4492 1474.9896 1475.0491 1478.7304 1481.1946 1493.4712 1499.3115 1576.9208 1617.7415 2940.8159 2946.5393 2973.1278 2975.6834 2977.4372 2979.8673 2980.3249 2992.5921 2994.5119 3041.4381 3045.0276 3056.8350 3061.5364 3064.4898 3066.3763 3074.7134 3080.7399 3085.8070 3131.4316 3147.3924 3163.5282 3169.3933 3528.2132 3540.0788</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.0863 4.7335 3.8840 3.8053 5.4148 3.5494 3.3869 2.7490 3.0496 2.6680 1.4277 2.7020 2.4676 1.2650 3.2008 1.8646 2.2237 2.4704 1.7535 2.4181 2.4600 2.7913 2.9219 3.3411 3.3291 1.4718 2.1573 3.3374 3.0662 2.8658 2.7498 2.5853 6.6901 4.6902 3.8069 2.0775 3.2687 1.3626 1.6764 1.6292 2.4106 2.0057 2.0628 1.9559 1.9604 1.4483 1.7881 1.5897 1.4148 1.4697 3.1122 4.0015 2.9310 1.5360 2.5323 1.5374 1.8788 1.8374 1.7843 1.8299 1.4928 2.1552 1.4629 2.3427 1.4085 2.6910 1.6246 2.0902 1.3557 1.2572 1.2390 2.6023 1.2704 1.2471 1.2885 1.2904 1.2840 1.4161 1.4170 1.4892 2.3213 1.4575 1.5409 1.2742 1.7217 1.1989 3.5020 1.0743 1.0650 1.0898 1.0909 1.0623 1.0818 1.0769 1.0947 1.1794 1.8557 6.9883 6.3587 1.0827 1.0673 1.0662 1.0355 1.0621 1.0809 1.0367 1.0621 1.0653 1.0951 1.0996 1.1020 1.0965 1.1017 1.0995 1.0981 1.0999 1.0998 1.0872 1.0875 1.0940 1.0961 1.0654 1.0651</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0015 0.0026 0.0075 0.0100 0.0159 0.0290 0.0325 0.0469 0.0571 0.0545 0.0331 0.0706 0.0930 0.0595 0.1538 0.1064 0.1355 0.1670 0.1277 0.1961 0.2174 0.2647 0.2963 0.3492 0.3736 0.1750 0.2709 0.4923 0.4808 0.4987 0.4902 0.4968 1.6003 1.2188 1.2120 0.7520 1.2156 0.5413 0.6925 0.6759 1.0144 0.8729 0.9556 0.9086 0.9732 0.7464 0.9390 0.8386 0.7709 0.8122 1.7755 2.3182 1.7314 0.9377 1.5756 0.9992 1.2436 1.3054 1.2727 1.3331 1.1054 1.6281 1.1307 1.9187 1.1590 2.2998 1.3990 1.8544 1.2092 1.1382 1.1585 2.5115 1.2475 1.2487 1.2991 1.3167 1.3227 1.4765 1.4950 1.5843 2.5271 1.5992 1.7105 1.4230 1.9451 1.3806 4.1272 1.3488 1.3487 1.3807 1.3859 1.3617 1.3868 1.3874 1.4150 1.5499 2.4577 10.2386 9.8047 5.5170 5.4595 5.5527 5.4022 5.5475 5.6547 5.4254 5.6042 5.6283 5.9687 6.0069 6.0670 6.0553 6.0957 6.0910 6.1167 6.1505 6.1703 6.2813 6.3471 6.4505 6.4870 7.8143 7.8643</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">1.1331 0.8618 0.1914 0.1935 0.3182 2.3915 1.5907 1.6630 0.6391 0.1221 1.4939 2.1384 0.9809 1.2903 8.0068 2.3932 20.9277 5.7509 66.7326 5.9687 24.2925 47.5438 1.5396 1.3582 0.8097 106.1759 58.3220 1.3425 2.1716 19.0673 5.6874 21.2401 1.1205 7.7695 3.8427 1.2558 9.6268 18.7605 35.0626 11.2897 17.4658 22.4447 5.4686 3.6151 15.5844 8.1505 4.0160 1.3704 6.7299 2.0057 76.8657 126.1521 24.3834 3.2989 69.6687 18.8940 2.2174 7.7444 13.6399 10.3809 14.2440 3.9307 21.2017 7.4625 138.2064 2.9094 37.4737 134.7105 37.3736 1.5237 16.5208 40.7050 1.1339 9.4134 4.8404 5.7325 9.0187 17.6085 0.8764 3.7973 24.1305 7.0701 10.9975 30.1962 13.1458 20.3392 0.8608 2.4256 0.9422 7.9510 4.0077 14.6810 17.4734 2.3411 12.2704 82.8833 120.8570 3.3035 67.7132 27.1255 58.8725 24.2635 31.3622 39.8203 11.0354 29.3557 2.7277 65.4738 54.4586 56.3094 27.3300 9.2690 64.6617 16.4650 106.6323 24.4425 25.5492 18.2601 6.7277 22.7820 2.7894 4.7691 7.2739</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 8 8 6 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 1 1</array>
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                  <atom elementType="C"
                        id="a7"
                        x3="-5.096858"
                        y3="0.492185"
                        z3="0.210986"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.033104"
                        y3="-1.588381"
                        z3="1.2468"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.31225"
                        y3="-0.985978"
                        z3="0.615309"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.121526"
                        y3="0.138664"
                        z3="0.192349"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.610188"
                        y3="0.191742"
                        z3="-0.134549"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.203119"
                        y3="0.196113"
                        z3="-0.696409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.466976"
                        y3="-1.317511"
                        z3="0.651365"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.004247"
                        y3="0.491166"
                        z3="-1.030512"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.472126"
                        y3="1.107196"
                        z3="1.35648"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.118753"
                        y3="0.30305"
                        z3="-1.464149"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.643483"
                        y3="0.065111"
                        z3="0.898949"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.737992"
                        y3="0.309748"
                        z3="-1.745995"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.256395"
                        y3="0.065528"
                        z3="0.637987"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.375544"
                        y3="0.665823"
                        z3="0.827511"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.05942"
                        y3="0.081386"
                        z3="-1.667097"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.900194"
                        y3="-1.838014"
                        z3="0.768006"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.986737"
                        y3="-2.001351"
                        z3="-0.631157"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.987494"
                        y3="0.900836"
                        z3="-0.299408"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.925193"
                        y3="1.115959"
                        z3="1.110452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.825235"
                        y3="-1.079164"
                        z3="2.210529"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.184905"
                        y3="-2.659485"
                        z3="1.477488"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.589613"
                        y3="-1.579403"
                        z3="-0.279897"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.159335"
                        y3="-1.061113"
                        z3="1.322703"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.872296"
                        y3="2.162777"
                        z3="-1.527346"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.554657"
                        y3="-1.411834"
                        z3="0.814766"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.943301"
                        y3="-1.540443"
                        z3="1.606422"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.737657"
                        y3="1.477594"
                        z3="-1.451923"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.06564"
                        y3="0.529976"
                        z3="-0.723663"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.9192"
                        y3="-0.274772"
                        z3="-1.821485"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.262849"
                        y3="2.15243"
                        z3="1.066348"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.546432"
                        y3="1.029032"
                        z3="1.60976"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.896061"
                        y3="0.89113"
                        z3="2.274356"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.820188"
                        y3="0.394948"
                        z3="-2.298317"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.968789"
                        y3="-0.033806"
                        z3="1.940971"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.371328"
                        y3="0.401676"
                        z3="-2.773256"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.442969"
                        y3="-0.029595"
                        z3="1.473454"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.190119"
                        y3="-2.255394"
                        z3="-0.582724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24O3/c1-16(2,11-17)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)18/h7-10,14-15,17-18H,3-6,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,8,7,6,16,17,18,19,13,11,12,5,4,10,3,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:43OOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;;s10;s1;s3s10;s10;s10;s11;s11;s12s16;s12s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
