<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287198</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.44454"
                        y3="1.23857"
                        z3="0.12501"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.27406"
                        y3="-1.02331"
                        z3="1.7352"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.66015"
                        y3="0.70737"
                        z3="1.9627"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1591"
                        y3="0.61612"
                        z3="-0.3387"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.69076"
                        y3="-1.37667"
                        z3="-1.31539"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.95647"
                        y3="-0.35577"
                        z3="0.18802"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.90693"
                        y3="-1.1647"
                        z3="-0.34049"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39724"
                        y3="0.07847"
                        z3="-1.77946"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.48081"
                        y3="0.16842"
                        z3="0.38063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.58795"
                        y3="-1.70493"
                        z3="-0.49893"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.13258"
                        y3="2.0990"
                        z3="-0.17683"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.37444"
                        y3="0.11326"
                        z3="-0.1886"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.56136"
                        y3="2.46669"
                        z3="-0.58911"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.58544"
                        y3="1.59991"
                        z3="0.15236"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.20339"
                        y3="-1.00677"
                        z3="-1.14147"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.0829"
                        y3="-2.29152"
                        z3="0.67725"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.41368"
                        y3="-0.7107"
                        z3="0.57486"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.63625"
                        y3="-1.1032"
                        z3="-0.20797"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.49006"
                        y3="1.39986"
                        z3="0.98875"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.89798"
                        y3="-2.09779"
                        z3="-2.11327"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.89938"
                        y3="-0.44868"
                        z3="1.29629"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.47669"
                        y3="0.1678"
                        z3="-2.43311"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.23963"
                        y3="0.56315"
                        z3="-2.28942"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.37927"
                        y3="0.05954"
                        z3="1.47589"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.41946"
                        y3="-2.50131"
                        z3="0.2437"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.38662"
                        y3="-2.06871"
                        z3="-1.16148"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.0366"
                        y3="2.39326"
                        z3="0.87921"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.60126"
                        y3="2.68487"
                        z3="-0.76619"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.51822"
                        y3="-0.01909"
                        z3="-1.28862"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.74879"
                        y3="3.53632"
                        z3="-0.37536"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.68195"
                        y3="2.34826"
                        z3="-1.68316"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.61212"
                        y3="1.91138"
                        z3="-0.11468"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.48969"
                        y3="1.75233"
                        z3="1.24688"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.38938"
                        y3="-1.8813"
                        z3="-1.7732"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.06887"
                        y3="-0.89337"
                        z3="-0.47849"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.17154"
                        y3="-0.12304"
                        z3="-1.79059"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.17083"
                        y3="-2.47891"
                        z3="1.25758"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.87808"
                        y3="-2.0500"
                        z3="1.39657"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.35694"
                        y3="-3.23245"
                        z3="0.18868"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.39426"
                        y3="-1.84157"
                        z3="-0.98321"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.10346"
                        y3="-0.24515"
                        z3="-0.70551"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.39448"
                        y3="-1.56045"
                        z3="0.44571"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.08261"
                        y3="2.23991"
                        z3="0.6201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
               </bondArray>
               <formula concise="C16H24O3"/>
               <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/c1-10(18)12-5-4-6-16-8-11(7-13(12)16)15(2,3)14(16)19-9-17/h9,11-14H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,13,14,11,10,8,19,17,5,12,6,9,7,4,3,2,1/E:(2,3)/CRV:9.3,10.3,17.1,18.1/rA:43OO1O1CCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4s7;s5s6;s4;s6;s11;s12s13;s7;s7;s2s12;s17;s1s3;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;/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-5842.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=000287198.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">000287198</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="45">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 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">9 19 17 19 6 8 9 11 7 8 10 20 10 12 21 9 15 16 22 23 24 25 26 13 27 28 14 17 29 14 30 31 32 33 34 35 36 37 38 39 18 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4626 1.3657 1.2098 1.2071 1.5705 1.5561 1.57 1.5199 1.573 1.5553 1.5522 1.0952 1.5582 1.5403 1.1136 1.5744 1.5321 1.5285 1.095 1.0975 1.1053 1.1019 1.0996 1.5318 1.1093 1.1087 1.5398 1.5303 1.1172 1.5329 1.1068 1.107 1.1056 1.1092 1.0947 1.0961 1.097 1.0972 1.0991 1.0951 1.5038 1.0976 1.0964 1.1006 1.0921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">9 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 10 10 12 5 5 5 9 9 15 4 4 4 5 5 22 1 1 1 4 4 7 5 5 5 6 6 25 4 4 4 13 13 27 6 6 6 14 14 17 11 11 11 14 14 30 12 12 12 13 13 32 7 7 7 34 34 35 7 7 7 37 37 38 2 2 12 17 17 17 40 40 41 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">19 8 9 11 9 11 11 8 10 20 10 20 20 10 12 21 12 21 21 9 15 16 15 16 16 5 22 23 22 23 23 4 7 24 7 24 24 6 25 26 25 26 26 13 27 28 27 28 28 14 17 29 17 29 29 14 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 12 18 18 40 41 42 41 42 42 3 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">118.705 101.8537 105.5373 115.5768 101.3529 117.7129 113.0152 101.8155 109.8408 113.1994 101.498 115.7439 113.5657 102.7069 112.5486 110.425 111.937 110.7558 108.418 100.8772 110.127 113.7228 112.4082 110.5119 109.0666 94.3512 113.7261 113.2703 113.8954 114.0134 107.4093 105.4259 111.1702 107.8042 105.0383 113.8759 113.285 104.1 112.4188 110.5704 111.3976 112.3521 106.1436 112.6132 109.3254 109.3859 109.5608 110.3325 105.3641 111.4702 109.8305 108.8537 108.4404 108.346 109.8782 110.9286 109.7525 109.993 109.872 110.1671 106.0101 110.3211 110.2286 109.8364 110.136 109.9936 106.2469 111.2909 111.2599 111.5824 107.3094 107.8801 107.3064 112.4811 110.9185 111.4183 107.0248 107.2938 107.4428 122.633 121.7121 115.6531 111.3462 112.2347 111.0593 107.4515 106.9717 107.5237 123.3953 107.0214 129.5826</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="153">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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">19 19 19 9 9 43 8 8 8 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 8 8 8 9 9 9 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 4 4 4 12 12 12 21 21 21 4 4 4 10 10 10 21 21 21 5 5 5 15 15 15 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 15 15 15 4 4 4 27 27 27 28 28 28 6 6 6 17 17 17 29 29 29 6 6 14 14 29 29 11 11 11 30 30 30 31 31 31 2 2 2 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">9 9 9 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">4 7 24 3 43 1 10 12 21 10 12 21 10 12 21 5 22 23 5 22 23 5 22 23 1 7 24 1 7 24 1 7 24 13 27 28 13 27 28 13 27 28 9 15 16 9 15 16 9 15 16 4 22 23 4 22 23 4 22 23 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 14 17 29 14 17 29 14 17 29 1 4 24 1 4 24 1 4 24 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 30 31 14 30 31 14 30 31 13 32 33 13 32 33 13 32 33 2 18 2 18 2 18 12 32 33 12 32 33 12 32 33 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">-156.0712 90.6315 -34.0916 0.4085 -179.889 179.6309 -34.297 86.253 -152.4369 71.1962 -168.2538 -46.9437 -163.1448 -42.5948 78.7153 54.9384 -63.5635 173.4273 -53.8036 -172.3054 64.6854 -177.5776 63.9206 -59.0886 167.9146 -74.5656 49.9444 -86.2257 31.294 155.8041 40.6894 158.2091 -77.2808 44.9085 -77.1253 167.9739 -75.6658 162.3004 47.3996 166.6415 44.6077 -70.2931 -39.1654 79.7715 -157.4719 67.8112 -173.2519 -50.4952 -164.0865 -45.1496 77.607 57.9731 176.3369 -59.9088 -55.3808 62.983 -173.2627 -178.8187 -60.4549 63.2993 -71.4826 49.218 167.6482 35.7073 156.4079 -85.162 160.6178 -78.6815 39.7486 -0.85 -122.233 118.8191 -121.8202 116.7968 -2.1512 117.0564 -4.3266 -123.2746 48.7901 168.9998 -70.6627 163.8766 -75.9136 44.4239 -73.6579 46.5519 166.8894 118.1152 4.5742 -120.3083 0.8409 -112.7 122.4174 -121.268 125.191 0.3085 58.3642 177.9857 -62.2008 169.9878 -70.3907 49.4229 -67.0874 52.5341 172.3476 54.4575 174.2858 -66.0677 -58.1539 61.6744 -178.6792 177.7945 -62.3772 57.2692 -53.7949 -175.3965 68.3407 68.1058 -53.4958 -169.7587 -176.3297 62.0687 -54.1942 -58.8314 179.3189 62.5813 -179.8562 58.2941 -58.4435 60.9221 -60.9276 -177.6652 -40.5012 139.9749 81.5309 -97.9929 -160.2157 20.2605 61.0462 -177.0494 -60.273 -177.4223 -55.5179 61.2585 -60.9878 60.9166 177.693 111.2222 -128.2726 -7.8763 -69.2491 51.2561 171.6523</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</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= 12247 LenP2D= 40122.</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= 9.17D-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 258</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">0.00061 0.00239 0.00336 0.00363 0.00398 0.00487 0.00610 0.00790 0.00964 0.01373 0.01628 0.02168 0.02184 0.02506 0.02669 0.02980 0.03113 0.03551 0.03675 0.03693 0.04080 0.04208 0.04219 0.04374 0.04587 0.04671 0.04798 0.04832 0.04930 0.05014 0.05281 0.05323 0.05413 0.05435 0.05478 0.05563 0.05600 0.05677 0.05745 0.05856 0.05915 0.06477 0.06562 0.06843 0.06881 0.06994 0.07367 0.07403 0.07773 0.07918 0.08014 0.08511 0.08669 0.08960 0.09284 0.10048 0.11026 0.11758 0.11959 0.13833 0.14672 0.15295 0.15842 0.15918 0.16002 0.16004 0.16032 0.16042 0.16110 0.16172 0.16268 0.16573 0.17714 0.18808 0.20284 0.22038 0.22689 0.22848 0.23693 0.24119 0.24489 0.24918 0.25666 0.26571 0.26963 0.27086 0.28071 0.28222 0.28549 0.28904 0.29320 0.29684 0.29740 0.30480 0.31795 0.32153 0.32387 0.32682 0.32692 0.32772 0.32931 0.32950 0.33035 0.33185 0.33517 0.33707 0.33765 0.33811 0.33950 0.33961 0.34000 0.34104 0.34163 0.34214 0.34228 0.34244 0.34291 0.34450 0.34550 0.35396 0.52439 0.85186 1.00988</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18307502D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00083255 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000086 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="289">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 R45 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
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                     <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">0.000099 0.000015 0.006015 0.000833</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">-2.041840e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">9 19 17 19 6 8 9 11 7 8 10 20 10 12 21 9 15 16 22 23 24 25 26 13 27 28 14 17 29 14 30 31 32 33 34 35 36 37 38 39 18 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.5063 1.3809 1.2606 1.2487 1.5787 1.5615 1.56 1.5404 1.5785 1.558 1.5528 1.1035 1.5736 1.5496 1.1074 1.5837 1.5505 1.5482 1.1049 1.1034 1.1056 1.1017 1.1076 1.544 1.1104 1.1047 1.5607 1.539 1.1108 1.5436 1.1071 1.1091 1.1075 1.1084 1.1061 1.1047 1.1028 1.104 1.1049 1.1064 1.5246 1.1083 1.1049 1.1013 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="91">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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">9 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 10 10 12 5 5 5 9 9 15 4 4 4 5 5 22 1 1 1 4 4 7 5 5 5 6 6 25 4 4 4 13 13 27 6 6 6 14 14 17 11 11 11 14 14 30 12 12 12 13 13 32 7 7 7 34 34 35 7 7 7 37 37 38 2 2 12 17 17 17 40 40 41 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">19 8 9 11 9 11 11 8 10 20 10 20 20 10 12 21 12 21 21 9 15 16 15 16 16 5 22 23 22 23 23 4 7 24 7 24 24 6 25 26 25 26 26 13 27 28 27 28 28 14 17 29 17 29 29 14 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 12 18 18 40 41 42 41 42 42 3 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">117.2435 101.5356 105.6956 114.8075 100.5173 119.3963 112.9786 102.4015 110.6374 112.058 100.8026 116.1459 113.7579 103.2096 113.6073 110.6584 111.7009 110.8888 106.8453 100.4592 109.6131 114.6611 113.3669 110.5549 108.1758 94.8217 113.5054 112.6185 112.7576 114.1788 108.5848 107.3629 112.3573 106.5533 105.8291 112.9174 111.8391 103.3642 113.7691 109.381 112.9954 110.3329 106.986 113.4646 108.6701 109.4333 108.1881 110.6028 106.1989 112.2794 111.3331 109.6806 108.8721 106.6087 107.8641 110.7657 109.4367 110.3683 109.9412 109.4519 106.7956 109.7619 110.2461 109.3029 110.4867 109.803 107.1976 109.0327 111.2952 112.6676 107.4463 108.2822 107.9418 112.5006 109.722 110.9695 107.2467 107.9002 108.3441 121.7757 121.4347 116.7827 108.9299 111.5823 110.5713 106.9718 108.4982 110.1644 126.3826 108.3769 125.2401</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="152">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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">19 19 19 9 9 43 8 8 8 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 8 8 8 9 9 9 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 4 4 4 12 12 12 21 21 21 4 4 4 10 10 10 21 21 21 5 5 5 15 15 15 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 15 15 15 4 4 4 27 27 27 28 28 28 6 6 6 17 17 17 29 29 29 6 6 14 14 29 29 11 11 11 30 30 30 31 31 31 2 2 2 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">9 9 9 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">4 7 24 3 43 1 10 12 21 10 12 21 10 12 21 5 22 23 5 22 23 5 22 23 1 7 24 1 7 24 1 7 24 13 27 28 13 27 28 13 27 28 9 15 16 9 15 16 9 15 16 4 22 23 4 22 23 4 22 23 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 14 17 29 14 17 29 14 17 29 1 4 24 1 4 24 1 4 24 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 30 31 14 30 31 14 30 31 13 32 33 13 32 33 13 32 33 2 18 2 18 2 18 12 32 33 12 32 33 12 32 33 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">-154.2706 89.7772 -33.0343 -1.6604 178.1142 179.7381 -31.2541 89.8827 -149.9339 73.2746 -165.5886 -45.4053 -161.5124 -40.3756 79.8078 54.0682 -63.3203 172.782 -54.5169 -171.9055 64.1969 -178.5955 64.0159 -59.8817 168.3264 -71.4816 51.1792 -86.3992 33.7927 156.4535 41.9889 162.1808 -75.1584 44.0157 -76.3723 168.0666 -76.8665 162.7455 47.1844 165.3287 44.9408 -70.6203 -36.2444 83.3557 -154.7749 70.4866 -169.9134 -48.0439 -161.4084 -41.8084 80.0611 56.8728 174.8701 -60.5754 -57.2905 60.7067 -174.7388 179.3042 -62.6986 61.856 -68.8934 54.0203 173.5792 38.8941 161.8079 -78.6333 163.9331 -73.1532 46.4057 -4.5462 -127.9717 112.3121 -126.9674 109.607 -10.1091 113.9734 -9.4522 -129.1683 47.2284 169.5911 -71.1049 163.4813 -74.156 45.148 -75.0889 47.2738 166.5778 118.1126 1.24 -122.1044 1.2667 -115.606 121.0497 -120.396 122.7314 -0.613 65.5076 -176.1425 -54.7367 176.8472 -64.8029 56.6028 -60.1685 58.1814 179.5871 62.262 -178.4365 -58.7378 -50.4128 68.8888 -171.4126 -175.0891 -55.7875 63.9111 -54.623 -175.9953 66.7551 66.0374 -55.3349 -172.5846 -178.0358 60.5918 -56.6578 -57.858 -179.789 62.6239 178.395 56.464 -61.1231 62.2744 -59.6566 -177.2437 -30.9131 150.0323 93.3946 -85.66 -151.2934 29.652 61.0137 -177.199 -59.1646 -177.9118 -56.1246 61.9099 -60.9028 60.8844 178.9189 102.5179 -139.6085 -16.624 -78.424 39.4496</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.444535"
                                 y3="1.238568"
                                 z3="0.125011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.274062"
                                 y3="-1.023312"
                                 z3="1.735201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.66015"
                                 y3="0.707367"
                                 z3="1.962698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.159096"
                                 y3="0.616115"
                                 z3="-0.3387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.69076"
                                 y3="-1.376668"
                                 z3="-1.31539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.956473"
                                 y3="-0.355773"
                                 z3="0.188023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.906933"
                                 y3="-1.164699"
                                 z3="-0.340485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.397237"
                                 y3="0.078472"
                                 z3="-1.779464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.480806"
                                 y3="0.168417"
                                 z3="0.380626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.587952"
                                 y3="-1.704928"
                                 z3="-0.49893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.132583"
                                 y3="2.098998"
                                 z3="-0.176834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.374436"
                                 y3="0.113258"
                                 z3="-0.188601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.561356"
                                 y3="2.466693"
                                 z3="-0.589111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.585445"
                                 y3="1.59991"
                                 z3="0.152356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.203388"
                                 y3="-1.006772"
                                 z3="-1.141474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.082898"
                                 y3="-2.291519"
                                 z3="0.677246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.413681"
                                 y3="-0.710701"
                                 z3="0.574857">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.636253"
                                 y3="-1.103196"
                                 z3="-0.207972">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.49006"
                                 y3="1.399862"
                                 z3="0.988748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.897982"
                                 y3="-2.097789"
                                 z3="-2.113265">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.899376"
                                 y3="-0.448681"
                                 z3="1.296291">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.476688"
                                 y3="0.167798"
                                 z3="-2.433108">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.23963"
                                 y3="0.563146"
                                 z3="-2.289416">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.379267"
                                 y3="0.059543"
                                 z3="1.475887">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.419457"
                                 y3="-2.501314"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.386619"
                                 y3="-2.068706"
                                 z3="-1.161483">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.0366"
                                 y3="2.393264"
                                 z3="0.879211">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.601264"
                                 y3="2.684866"
                                 z3="-0.766192">
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                           </atom>
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                                 id="a29"
                                 x3="2.518223"
                                 y3="-0.019089"
                                 z3="-1.288619">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.748787"
                                 y3="3.536318"
                                 z3="-0.375364">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.681947"
                                 y3="2.348263"
                                 z3="-1.683157">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.612122"
                                 y3="1.911375"
                                 z3="-0.114675">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.489688"
                                 y3="1.752326"
                                 z3="1.246876">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.389375"
                                 y3="-1.8813"
                                 z3="-1.773199">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.068872"
                                 y3="-0.893368"
                                 z3="-0.478494">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.171543"
                                 y3="-0.123039"
                                 z3="-1.79059">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.170826"
                                 y3="-2.478905"
                                 z3="1.257576">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.878076"
                                 y3="-2.049998"
                                 z3="1.396566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.356938"
                                 y3="-3.232448"
                                 z3="0.188676">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.394263"
                                 y3="-1.841565"
                                 z3="-0.983211">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.103462"
                                 y3="-0.245152"
                                 z3="-0.705513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.394477"
                                 y3="-1.560451"
                                 z3="0.445706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.082615"
                                 y3="2.239913"
                                 z3="0.620097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-10(18)12-5-4-6-16-8-11(7-13(12)16)15(2,3)14(16)19-9-17/h9,11-14H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,13,14,11,10,8,19,17,5,12,6,9,7,4,3,2,1/E:(2,3)/CRV:9.3,10.3,17.1,18.1/rA:43OO1O1CCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4s7;s5s6;s4;s6;s11;s12s13;s7;s7;s2s12;s17;s1s3;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3007 0.9966 -4.2471</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5523</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.0891 -110.9474 -124.7854</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6452 -1.8144 4.0675</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8516 5.9932 -7.8447 0.6452 -1.8144 4.0675</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.7803 19.4211 -14.6729 -14.1222 21.2957 -56.5829 2.9487 7.7851 1.8527 10.5797</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4289.7864 -1482.3143 -851.1928 -40.1735 55.0631 1.6283 -4.6645 46.8496 -18.9416 -921.3597 -1023.2991 -384.4816 23.4457 -6.5081 41.8188</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="-2.4988"
                                 y3="1.308163"
                                 z3="0.089716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.149346"
                                 y3="-1.328155"
                                 z3="1.672609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.69107"
                                 y3="0.742406"
                                 z3="2.031371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.174359"
                                 y3="0.622896"
                                 z3="-0.392105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.754478"
                                 y3="-1.37593"
                                 z3="-1.36299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.925401"
                                 y3="-0.384988"
                                 z3="0.12466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.937376"
                                 y3="-1.15998"
                                 z3="-0.340376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.446252"
                                 y3="0.078101"
                                 z3="-1.829977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.496677"
                                 y3="0.208349"
                                 z3="0.324229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.559802"
                                 y3="-1.725705"
                                 z3="-0.613632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.172153"
                                 y3="2.111593"
                                 z3="-0.200557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.375049"
                                 y3="0.064433"
                                 z3="-0.188069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.627017"
                                 y3="2.458424"
                                 z3="-0.583848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.623196"
                                 y3="1.560553"
                                 z3="0.180401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.27999"
                                 y3="-1.06548"
                                 z3="-1.110047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.073173"
                                 y3="-2.266966"
                                 z3="0.733448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.403859"
                                 y3="-0.807993"
                                 z3="0.552918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.757899"
                                 y3="-0.99648"
                                 z3="-0.122058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.507426"
                                 y3="1.453589"
                                 z3="1.0216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.018867"
                                 y3="-2.09574"
                                 z3="-2.156476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.857437"
                                 y3="-0.507903"
                                 z3="1.22311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.433019"
                                 y3="0.135585"
                                 z3="-2.496571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-1.294384"
                                 y3="0.584077"
                                 z3="-2.322166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.381831"
                                 y3="0.11522"
                                 z3="1.419894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.465331"
                                 y3="-2.582756"
                                 z3="0.072175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.344907"
                                 y3="-1.985822"
                                 z3="-1.350366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.022406"
                                 y3="2.376869"
                                 z3="0.867214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.53946"
                                 y3="2.73145"
                                 z3="-0.774836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.569368"
                                 y3="-0.030669"
                                 z3="-1.277547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.824846"
                                 y3="3.523041"
                                 z3="-0.353545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.779035"
                                 y3="2.333021"
                                 z3="-1.675332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.665839"
                                 y3="1.846563"
                                 z3="-0.059759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.489439"
                                 y3="1.696022"
                                 z3="1.272342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.489731"
                                 y3="-2.039491"
                                 z3="-1.590376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.119598"
                                 y3="-0.845599"
                                 z3="-0.426627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.267187"
                                 y3="-0.28918"
                                 z3="-1.893204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.183484"
                                 y3="-2.336492"
                                 z3="1.383437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.93877"
                                 y3="-2.05019"
                                 z3="1.385027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.229724"
                                 y3="-3.256639"
                                 z3="0.264274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.656797"
                                 y3="-1.752863"
                                 z3="-0.925803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.107474"
                                 y3="-0.063315"
                                 z3="-0.599454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.505215"
                                 y3="-1.354965"
                                 z3="0.603119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.133702"
                                 y3="2.318044"
                                 z3="0.726274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-10(18)12-5-4-6-16-8-11(7-13(12)16)15(2,3)14(16)19-9-17/h9,11-14H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,13,14,11,10,8,19,17,5,12,6,9,7,4,3,2,1/E:(2,3)/CRV:9.3,10.3,17.1,18.1/rA:43OO1O1CCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4s7;s5s6;s4;s6;s11;s12s13;s7;s7;s2s12;s17;s1s3;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 6.430962 0.000000 2.347683 7.155922 0.000000 2.470783 4.372260 4.272561 0.000000 3.515305 4.945400 4.963124 2.296620 0.000000 3.820096 2.869084 5.120387 1.578717 2.452970 0.000000 2.567470 5.473128 3.509943 2.507897 1.578487 3.002059 0.000000 3.067772 5.212868 5.087254 1.561475 1.557975 2.432384 2.444423 0.000000 1.506266 5.075875 2.831061 1.559971 2.430536 2.501667 1.583742 2.400200 0.000000 4.365100 3.477166 5.581892 2.470626 1.552808 1.573613 2.574997 2.396947 2.974770 0.000000 2.804238 4.919786 4.666976 1.540448 3.791136 2.627940 3.895234 2.678157 2.585098 3.878886 0.000000 5.037701 2.449685 6.494871 2.617821 3.639920 1.549599 4.485464 3.264320 3.908122 2.584727 3.007286 0.000000 4.335799 4.663396 6.169776 2.578931 4.580486 3.013178 5.084980 3.393703 3.955364 4.318190 1.543966 2.539171 0.000000 5.129012 3.293654 6.630642 3.005541 4.734308 2.582779 5.335852 3.957372 4.338490 3.960754 2.540941 1.560681 1.543573 0.000000 2.771980 7.010602 3.647732 3.607077 2.557063 4.435413 1.550464 3.139450 2.619159 3.927637 4.778939 5.840052 6.064117 6.588544 0.000000 3.657471 5.388700 3.654930 3.636436 2.632101 3.592201 1.548211 3.836321 2.574295 3.006684 5.008556 5.106005 6.144590 6.083720 2.509672 0.000000 6.287610 1.260577 7.411313 3.967890 4.613569 2.550508 5.426845 4.613751 5.010040 3.208066 4.419912 1.539037 3.888300 2.521550 6.892430 5.670897 0.000000 7.616818 2.432752 8.890785 5.198314 5.663055 3.888809 6.700828 5.581658 6.385179 4.289222 5.540338 2.609190 4.685300 3.344677 8.098676 7.000684 1.524646 0.000000 1.380899 7.243930 1.248657 3.714559 4.612067 4.882092 3.339278 4.403889 2.465777 5.415186 3.932676 6.164135 5.472628 6.188989 3.307771 3.997830 7.286993 8.696343 0.000000 4.338449 5.711836 5.721346 3.349206 1.103471 3.451149 2.239983 2.271580 3.419214 2.238189 4.790178 4.478798 5.496751 5.665165 2.696133 3.080997 5.344119 6.222399 5.375019 0.000000 3.980829 2.475421 4.785966 2.225360 3.168541 1.107393 3.268130 3.371105 2.619706 2.223792 3.059117 2.149916 3.557590 2.912672 4.782554 3.452904 2.650184 4.154731 4.789581 4.178917 0.000000 4.081591 5.186813 6.154560 2.243916 2.231555 2.717405 3.456362 1.104885 3.418470 2.650648 3.040450 3.017569 3.237240 3.740800 4.141431 4.741970 4.360689 5.062062 5.444425 2.683739 3.798715 0.000000 2.791432 6.273882 4.972168 2.231838 2.247920 3.442890 2.717106 1.103444 2.680578 3.419384 2.997543 4.276580 3.881947 4.750134 2.851825 4.251087 5.681324 6.630895 4.102971 2.699034 4.288559 1.793177 0.000000 2.107156 4.762222 2.469788 2.235858 3.218935 2.692797 2.243505 3.382062 1.105597 3.360680 3.004368 4.086840 4.307987 4.434588 3.376043 2.573708 4.950433 6.427268 2.543231 4.220250 2.332665 4.316572 3.772331 0.000000 4.891383 3.367395 5.671932 3.301661 2.236976 2.246019 2.822674 3.395486 3.421005 1.101723 4.711396 3.274501 5.214727 4.672805 4.210369 2.642160 3.466388 4.580408 5.742498 2.721564 2.404874 3.740171 4.342614 3.536584 0.000000 5.262913 3.581467 6.651348 3.167308 2.186217 2.216834 3.532063 2.774537 3.961471 1.107622 4.414320 2.572094 4.518679 4.068666 4.721701 4.013053 3.041225 3.759794 6.403194 2.499864 3.007433 2.577924 3.809807 4.418576 1.775839 0.000000 2.846597 4.914633 4.220975 2.168183 4.434056 2.999107 4.219990 3.574746 2.702762 4.394634 1.110373 3.463511 2.164950 2.811084 5.163831 5.096523 4.655786 5.897715 3.651848 5.498289 3.024210 4.062881 3.888467 2.718895 5.042435 5.069491 0.000000 2.571422 6.006469 4.665163 2.173886 4.154844 3.559087 4.157661 2.856968 2.913803 4.593538 1.104723 3.993950 2.191949 3.505120 4.694630 5.441632 5.462631 6.510422 3.697152 5.043860 4.054197 3.263219 2.752335 3.517255 5.474287 5.112213 1.771369 0.000000 5.417398 3.274640 7.123178 2.956213 3.586779 2.189602 4.739660 3.067732 4.376704 2.711510 3.390550 1.110751 2.750423 2.158818 5.942549 5.531575 2.156665 2.656617 6.664572 4.232312 3.067857 2.465289 4.049410 4.786381 3.572376 2.308080 4.108923 4.188893 0.000000 4.878122 5.421596 6.621562 3.522662 5.627771 4.038610 6.007093 4.382390 4.741210 5.405304 2.178757 3.506006 1.107061 2.184907 6.905517 7.064013 4.698170 5.392816 5.882752 6.550417 4.435113 4.243182 4.716203 5.004108 6.269790 5.618857 2.460234 2.528644 3.746591 0.000000 4.739789 5.146909 6.796451 2.896022 4.502506 3.369902 5.272084 3.171826 4.386657 4.368865 2.192273 2.777351 1.109132 2.180150 6.120710 6.465416 4.179846 4.729891 5.999459 5.260578 4.161869 2.704610 3.594872 4.948751 5.380005 4.352754 3.090665 2.518939 2.523863 1.779148 0.000000 6.189910 3.653313 7.727618 4.044123 5.623350 3.538903 6.365065 4.813566 5.429803 4.766060 3.506551 2.204221 2.192222 1.107511 7.604449 7.105389 2.736909 3.046206 7.264949 6.471819 3.882831 4.395067 5.596084 5.537678 5.466216 4.662570 3.796723 4.356477 2.491837 2.507218 2.531155 0.000000 5.141164 3.121111 6.299540 3.319307 5.186990 2.844995 5.509473 4.567311 4.359038 4.357592 2.777039 2.192708 2.184140 1.108412 6.825539 6.067381 2.761127 3.786797 6.006999 6.200198 2.742834 4.568208 5.336124 4.184189 4.883171 4.663102 2.591126 3.799642 3.080548 2.534401 3.098261 1.783555 0.000000 3.874460 7.431716 4.571273 4.417675 2.823761 5.017182 2.178496 3.715423 3.562409 4.177464 5.707231 6.386595 6.886614 7.311897 1.106076 2.731033 7.323378 8.441992 4.361690 2.535508 5.399938 4.576037 3.498310 4.260017 4.324549 4.840889 6.154598 5.668428 6.391080 7.792062 6.847333 8.285311 7.609184 0.000000 2.744501 7.581372 2.957558 4.209820 3.532995 5.095890 2.206438 4.039317 2.924774 4.765117 5.216821 6.562431 6.630601 7.184937 1.104695 2.748438 7.587049 8.884001 2.785387 3.764275 5.254193 5.096442 3.690376 3.439212 4.928295 5.658110 5.405046 5.072861 6.791940 7.377450 6.815919 8.245929 7.281875 1.782252 0.000000 2.659679 7.413932 4.079967 3.556792 2.788523 4.653896 2.222154 2.845447 2.880842 4.283312 4.523033 5.904859 5.763417 6.512908 1.102788 3.498087 7.124292 8.248591 3.404561 2.896191 5.174145 3.773064 2.199668 3.833370 4.801552 4.944156 5.054616 4.220835 5.874627 6.544645 5.691025 7.482631 6.862977 1.790201 1.785232 0.000000 4.085007 4.458002 4.023359 3.595673 2.941018 3.136923 2.219024 4.086539 2.774208 2.720367 4.912459 4.571348 5.895791 5.578985 3.496895 1.104022 4.906097 6.273929 4.460532 3.551907 2.744960 4.876343 4.719483 2.459993 2.121002 3.740242 4.892487 5.545895 5.146024 6.811849 6.319568 6.564807 5.455628 3.774990 3.757640 4.389725 0.000000 3.626284 6.137523 2.963496 4.236219 3.574542 4.392407 2.184555 4.591135 2.882000 4.042269 5.432528 5.931520 6.711965 6.739737 2.703975 1.104900 6.516471 7.913300 3.568181 4.028690 4.100738 5.586894 4.835974 2.667260 3.687155 5.082952 5.351219 5.769383 6.442620 7.534956 7.129938 7.803393 6.596382 3.026003 2.475376 3.735748 1.778482 0.000000 4.576056 5.885309 4.609829 4.439161 2.891609 4.268569 2.201602 4.322864 3.542188 3.300900 5.899407 5.695442 6.946633 6.838363 2.791594 1.106384 6.149507 7.354213 4.938857 2.945147 4.243287 5.120513 4.723943 3.663853 2.784662 4.123109 6.096888 6.308245 5.984596 7.923717 7.146784 7.804187 6.914880 2.551234 3.140395 3.812723 1.787125 1.792862 0.000000 7.848804 3.033897 9.200985 5.410095 5.441976 4.110702 6.646604 5.496460 6.578311 4.108960 5.964229 3.008852 5.199176 4.042022 7.968628 6.950533 2.156212 1.108306 8.984890 5.817669 4.539040 4.886087 6.544285 6.742184 4.387832 3.347109 6.461205 6.865343 2.728926 6.015196 5.053489 3.832479 4.628616 8.178614 8.837274 8.115896 6.307305 7.944871 7.148552 0.000000 7.759595 3.255205 9.218720 5.330257 6.055446 4.256472 7.134403 5.690172 6.673965 4.842010 5.408025 2.766172 4.298022 3.068674 8.462541 7.628525 2.187421 1.104947 8.896365 6.639813 4.645666 5.048677 6.661129 6.798582 5.324299 4.291482 5.827823 6.303120 2.627329 4.868066 4.240099 2.453001 3.667832 8.876887 9.261787 8.477014 6.976772 8.522199 8.048467 1.778816 0.000000 8.451041 2.587402 9.539944 6.095897 6.561234 4.705792 7.504689 6.587382 7.179710 5.106373 6.411277 3.526842 5.566978 4.121283 8.955366 7.634180 2.171958 1.101306 9.449381 7.122342 4.764845 6.128376 7.651910 7.089427 5.214385 4.639208 6.637585 7.425338 3.729593 6.185084 5.716380 3.751332 4.341807 9.283806 9.693135 9.182733 6.805218 8.508561 7.972482 1.793248 1.809071 0.000000 2.024345 8.199579 2.093284 4.449797 5.424908 5.767395 4.249499 5.014883 3.400934 6.338473 4.409311 6.948282 5.909485 6.821102 3.943239 5.026744 8.161922 9.527135 1.107575 6.123230 5.757108 6.000400 4.512356 3.592539 6.752540 7.269859 4.158913 3.916990 7.379898 6.174327 6.381880 7.853214 6.674661 4.976915 3.367198 3.796067 5.549807 4.576384 5.908948 9.827233 9.634716 10.315759 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6544050 0.2583527 0.2299931</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= 232 232 232 232 232 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= 12214 LenP2D= 39908.</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= 9.56D-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= 231 232 232 232 232 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">-848.182502004425</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.342984354603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160482350178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.492851250776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149866896174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.377596631856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.115254618920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.524213895725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.146617263869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.645776221594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121562325869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.648966683250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003190461656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649311928849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000345245599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649404658781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092729932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649421356180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016697399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649331068489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090287691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649331555911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000487422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649331385633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000170278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649331733665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649331764064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649331764838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649331765089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.649331765044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</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">-848.649331765</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.452561851502e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.196972765250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.893697253479e+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">5.11739538e-01 3.92080456e-01 -1.67095400e+00</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">-0.000504242 0.015624561 -0.015403427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011260597 -0.017465414 0.073062210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019694691 -0.031027488 0.055249468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004012532 -0.005795357 0.003923486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002136564 0.003429790 -0.000155861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004971038 0.003447503 0.001813691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005240917 -0.004859070 0.001313811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002014658 -0.003758000 0.004230967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011589596 -0.000102171 -0.007777250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003386798 -0.007218784 0.002631954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004642923 0.009347798 0.000932167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003914129 -0.003306927 -0.001868268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001586285 0.007079986 -0.001094297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005764760 0.006567418 0.001708282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003271415 0.004922473 -0.003278530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002217285 -0.003465709 0.005841406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008045513 0.014264602 -0.067193596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016629889 -0.005492576 0.000733551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014057728 0.021740438 -0.038336930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002341193 -0.004029982 -0.002813527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002194724 0.001608547 -0.003793723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005946397 -0.000915450 -0.002417883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003264965 0.001819063 -0.000319893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001645826 -0.001564578 -0.000388938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001392144 -0.001384404 -0.002002382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003720977 0.000830650 -0.003611723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927103 0.000163954 0.001006344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001412875 -0.001228707 0.001086013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001833393 0.000824803 0.005754020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162471 0.000460383 0.000480932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000963970 -0.001244102 -0.001164655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001916826 0.000427785 -0.000810895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001061733 -0.001034494 -0.000411217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000576613 -0.006882502 -0.002634741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004726191 0.000368066 0.003675988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001319569 0.001960284 -0.003123096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001899472 -0.000279961 0.003541995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003102540 0.002169311 0.001849697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001459562 -0.006454463 -0.004131753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004114014 -0.002195825 -0.005347647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000160391 0.005646125 -0.004602353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007660 -0.000612965 0.002952265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008886293 0.007615389 0.000894338</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073062210</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012259217</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">-848.662596730270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662630133691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033403421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662628179561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001954130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662769577094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141397533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662770097022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000519928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662769870644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000226378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662770345793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662770360714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662770361446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662770361822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662770361867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662770361850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-848.662770362</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.443889986807e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.161877109092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.876706024824e+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">-18.808671 -18.767213 -18.756892 -10.025874 -9.990821 -9.953848 -9.916378 -9.914532 -9.914010 -9.905726 -9.903658 -9.903153 -9.901599 -9.898706 -9.892054 -9.891582 -9.889847 -9.881529 -9.877418 -1.008619 -0.952274 -0.935444 -0.806668 -0.750024 -0.705552 -0.702855 -0.676561 -0.659011 -0.633027 -0.619225 -0.604885 -0.572388 -0.555934 -0.534759 -0.512087 -0.479449 -0.475209 -0.472089 -0.467734 -0.433305 -0.429570 -0.413584 -0.410042 -0.406724 -0.400600 -0.395254 -0.387889 -0.386397 -0.369481 -0.364357 -0.361032 -0.354229 -0.344303 -0.337626 -0.333956 -0.330869 -0.320434 -0.319164 -0.313978 -0.307324 -0.302871 -0.298829 -0.289998 -0.287483 -0.279765 -0.275806 -0.266970 -0.260520 -0.255651 -0.246595 -0.232751 -0.200151 -0.066308 -0.053978 0.044761 0.068429 0.068916 0.072450 0.085268 0.097542 0.101823 0.105371 0.113417 0.116910 0.120775 0.124998 0.126819 0.130753 0.135637 0.136637 0.137637 0.143829 0.146040 0.151002 0.155900 0.158461 0.164751 0.171189 0.175473 0.182632 0.186435 0.190852 0.193717 0.195584 0.200967 0.206789 0.207487 0.210040 0.214402 0.221389 0.226158 0.235140 0.242112 0.242558 0.246928 0.256822 0.257945 0.277254 0.279771 0.286562 0.289300 0.292095 0.296528 0.301621 0.322798 0.333282 0.336057 0.344736 0.353642 0.364784 0.368718 0.375683 0.385959 0.388597 0.393090 0.407249 0.409987 0.415077 0.419946 0.428397 0.446044 0.451074 0.461728 0.462815 0.472296 0.479104 0.487884 0.496967 0.501634 0.508854 0.523119 0.535057 0.538071 0.544652 0.555332 0.573618 0.591365 0.602538 0.619560 0.620304 0.632048 0.662034 0.682929 0.691937 0.712418 0.730203 0.738828 0.755812 0.775779 0.793228 0.811299 0.822359 0.847529 0.850363 0.857922 0.889794 0.892867 0.902581 0.928505 0.942184 0.955885 0.973028 0.992287 0.996872 1.001390 1.025436 1.048001 1.055592 1.064723 1.080937 1.092163 1.093505 1.100251 1.129227 1.137694 1.147622 1.151906 1.163336 1.167885 1.184691 1.196100 1.206168 1.214901 1.215556 1.234828 1.245634 1.277618 1.288010 1.333466 1.345593 1.403572 1.430822 1.447924 1.504925 1.530592 1.586037 1.631314 1.704741 1.818742 22.393171 22.422458 22.495311 22.553739 22.593371 22.605321 22.619229 22.632848 22.664067 22.671191 22.675675 22.693734 22.701384 22.717953 22.740972 22.763823 41.488982 41.538688 41.546085</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.443889986807D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5331.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T16:21:31.000+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">
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                        <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">-0.228084 -0.170525 -0.203076 0.415947 -0.210295 -0.202686 0.460542 -0.668790 -0.300028 -0.539885 -0.557791 -0.209225 -0.421162 -0.452305 -0.795221 -0.810322 0.175729 -0.819446 -0.020642 0.246876 0.282278 0.235488 0.248424 0.279593 0.220700 0.220980 0.211164 0.229248 0.227919 0.209293 0.204685 0.203484 0.225826 0.221875 0.225815 0.235056 0.223380 0.245974 0.212382 0.243263 0.242129 0.254461 0.206973</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.39291014e-01 5.45478499e-01 -1.70358056e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8791 1.3865 -4.3301</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9196</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.1045 -112.0975 -125.0904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4006 -0.8611 5.0238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9930 5.0000 -7.9930 2.4006 -0.8611 5.0238</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.2602 25.7302 -12.4774 -17.2255 23.8084 -53.3719 9.6407 9.9337 0.2833 13.2187</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4353.5513 -1508.0982 -874.1197 -28.0929 84.3665 24.3676 3.7132 64.4619 -17.6917 -951.1117 -1038.6142 -399.7595 30.1504 -15.3781 49.7474</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">-848.6627704</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.41E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.295E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2251861,3.7173834,-5.9425694,1.7848032,-0.6402177,3.7350666</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H24O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.739291 0.5454785 -1.7035806</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.49879984"
                        y3="1.30816294"
                        z3="0.08971611">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002100 -0.000023133 0.000092679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000023840 -0.000019521 0.000099523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011645 0.000032415 -0.000032913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005467 0.000023182 -0.000036901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000031858 -0.000020968 -0.000001024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000017848 -0.000027101 -0.000029941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000017827 -0.000004812 -0.000016364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000036836 0.000013428 -0.000011148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000080137 0.000002001 0.000030621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000029474 0.000024223 0.000005250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025056 -0.000026574 -0.000014617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000024142 -0.000141845 0.000023098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000433 -0.000000172 0.000004886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007835 0.000054885 0.000033781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000057733 0.000006673 0.000014989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017543 0.000006203 0.000004729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000061358 0.000087135 -0.000184968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000105476 -0.000020658 0.000056219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000030175 -0.000004230 -0.000055054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004046 0.000006141 0.000009161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010791 0.000009903 0.000012620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007723 0.000001176 0.000002477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010591 -0.000007469 0.000004656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009133 0.000009525 -0.000002595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010063 0.000014414 -0.000002748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005416 0.000001572 -0.000001054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001330 0.000005868 0.000000379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000951 0.000002092 0.000001916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000023843 0.000018073 0.000002365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002687 -0.000002413 -0.000011854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003040 -0.000000527 0.000001056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009031 -0.000013240 -0.000000862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003309 -0.000008040 -0.000007288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001524 0.000015915 0.000011673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000014710 -0.000013804 -0.000014165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000019271 -0.000008669 -0.000000450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000006961 0.000002181 0.000000587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003046 0.000000233 -0.000005721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008872 0.000015125 0.000009394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000023305 0.000004927 0.000012963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000016667 -0.000004420 -0.000006569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000006474 -0.000000829 -0.000004197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000010878 -0.000008863 0.000005412</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.14934582"
                        y3="-1.32815485"
                        z3="1.67260945"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.69106961"
                        y3="0.74240553"
                        z3="2.03137124"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.17435868"
                        y3="0.62289594"
                        z3="-0.39210458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.75447804"
                        y3="-1.37593011"
                        z3="-1.36298963"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.92540075"
                        y3="-0.38498847"
                        z3="0.12466021"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9373756"
                        y3="-1.15997956"
                        z3="-0.34037601"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.44625222"
                        y3="0.07810119"
                        z3="-1.8299769"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.49667726"
                        y3="0.20834933"
                        z3="0.32422881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.55980243"
                        y3="-1.72570452"
                        z3="-0.613632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.17215338"
                        y3="2.11159287"
                        z3="-0.20055675"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.37504854"
                        y3="0.06443254"
                        z3="-0.18806854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.62701719"
                        y3="2.45842412"
                        z3="-0.58384757"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.62319597"
                        y3="1.56055348"
                        z3="0.18040053"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.2799904"
                        y3="-1.06547995"
                        z3="-1.11004711"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.07317289"
                        y3="-2.266966"
                        z3="0.7334484"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.40385852"
                        y3="-0.80799251"
                        z3="0.5529177"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.75789916"
                        y3="-0.99648043"
                        z3="-0.12205764"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.50742587"
                        y3="1.4535888"
                        z3="1.02159962"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.01886654"
                        y3="-2.0957405"
                        z3="-2.15647568"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.85743716"
                        y3="-0.50790251"
                        z3="1.22311013"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.43301949"
                        y3="0.13558537"
                        z3="-2.49657116"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.29438367"
                        y3="0.58407699"
                        z3="-2.32216591"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.38183058"
                        y3="0.11522025"
                        z3="1.41989383"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.46533107"
                        y3="-2.58275611"
                        z3="0.07217467"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.34490678"
                        y3="-1.98582182"
                        z3="-1.35036578"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.02240592"
                        y3="2.37686865"
                        z3="0.86721372"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.5394595"
                        y3="2.73144982"
                        z3="-0.77483621"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.56936841"
                        y3="-0.03066851"
                        z3="-1.27754659"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.82484577"
                        y3="3.52304072"
                        z3="-0.35354511"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.77903518"
                        y3="2.33302059"
                        z3="-1.67533187"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.66583853"
                        y3="1.84656284"
                        z3="-0.05975894"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.48943938"
                        y3="1.69602204"
                        z3="1.27234154"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.48973053"
                        y3="-2.03949081"
                        z3="-1.59037626"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.11959782"
                        y3="-0.84559909"
                        z3="-0.42662697"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.26718747"
                        y3="-0.28917971"
                        z3="-1.89320381"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.18348421"
                        y3="-2.33649227"
                        z3="1.38343748"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.93876983"
                        y3="-2.05019002"
                        z3="1.38502704"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.2297244"
                        y3="-3.25663911"
                        z3="0.26427391"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.65679699"
                        y3="-1.75286269"
                        z3="-0.92580263"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.10747398"
                        y3="-0.06331483"
                        z3="-0.59945365"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.50521545"
                        y3="-1.35496493"
                        z3="0.60311893"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.13370188"
                        y3="2.31804433"
                        z3="0.72627398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24O3/c1-10(18)12-5-4-6-16-8-11(7-13(12)16)15(2,3)14(16)19-9-17/h9,11-14H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,13,14,11,10,8,19,17,5,12,6,9,7,4,3,2,1/E:(2,3)/CRV:9.3,10.3,17.1,18.1/rA:43OO1O1CCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4s7;s5s6;s4;s6;s11;s12s13;s7;s7;s2s12;s17;s1s3;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287198</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="-2.4988"
                        y3="1.30816"
                        z3="0.08972"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.14935"
                        y3="-1.32816"
                        z3="1.67261"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.69107"
                        y3="0.74241"
                        z3="2.03137"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.17436"
                        y3="0.6229"
                        z3="-0.39211"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.75448"
                        y3="-1.37593"
                        z3="-1.36299"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9254"
                        y3="-0.38499"
                        z3="0.12466"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.93738"
                        y3="-1.15998"
                        z3="-0.34038"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.44625"
                        y3="0.0781"
                        z3="-1.82998"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.49668"
                        y3="0.20835"
                        z3="0.32423"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5598"
                        y3="-1.72571"
                        z3="-0.61363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.17215"
                        y3="2.11159"
                        z3="-0.20056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.37505"
                        y3="0.06443"
                        z3="-0.18807"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.62702"
                        y3="2.45842"
                        z3="-0.58385"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6232"
                        y3="1.56055"
                        z3="0.1804"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.27999"
                        y3="-1.06548"
                        z3="-1.11005"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.07317"
                        y3="-2.26697"
                        z3="0.73345"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.40386"
                        y3="-0.80799"
                        z3="0.55292"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.7579"
                        y3="-0.99648"
                        z3="-0.12206"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.50743"
                        y3="1.45359"
                        z3="1.0216"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.01887"
                        y3="-2.09574"
                        z3="-2.15648"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.85744"
                        y3="-0.5079"
                        z3="1.22311"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.43302"
                        y3="0.13559"
                        z3="-2.49657"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.29438"
                        y3="0.58408"
                        z3="-2.32217"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.38183"
                        y3="0.11522"
                        z3="1.41989"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.46533"
                        y3="-2.58276"
                        z3="0.07218"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.34491"
                        y3="-1.98582"
                        z3="-1.35037"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.02241"
                        y3="2.37687"
                        z3="0.86721"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.53946"
                        y3="2.73145"
                        z3="-0.77484"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.56937"
                        y3="-0.03067"
                        z3="-1.27755"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.82485"
                        y3="3.52304"
                        z3="-0.35355"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.77904"
                        y3="2.33302"
                        z3="-1.67533"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.66584"
                        y3="1.84656"
                        z3="-0.05976"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.48944"
                        y3="1.69602"
                        z3="1.27234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.48973"
                        y3="-2.03949"
                        z3="-1.59038"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.1196"
                        y3="-0.8456"
                        z3="-0.42663"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.26719"
                        y3="-0.28918"
                        z3="-1.8932"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.18348"
                        y3="-2.33649"
                        z3="1.38344"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.93877"
                        y3="-2.05019"
                        z3="1.38503"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.22972"
                        y3="-3.25664"
                        z3="0.26427"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.6568"
                        y3="-1.75286"
                        z3="-0.9258"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.10747"
                        y3="-0.06332"
                        z3="-0.59945"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.50521"
                        y3="-1.35497"
                        z3="0.60312"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.1337"
                        y3="2.31804"
                        z3="0.72627"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
               </bondArray>
               <formula concise="C16H24O3"/>
               <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/c1-10(18)12-5-4-6-16-8-11(7-13(12)16)15(2,3)14(16)19-9-17/h9,11-14H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,13,14,11,10,8,19,17,5,12,6,9,7,4,3,2,1/E:(2,3)/CRV:9.3,10.3,17.1,18.1/rA:43OO1O1CCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4s7;s5s6;s4;s6;s11;s12s13;s7;s7;s2s12;s17;s1s3;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;/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-6642.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=000287198-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">000287198</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">0.000443 0.000104 0.047633 0.015948</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.101663e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1592.1192816332</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="-2.4988"
                                 y3="1.308163"
                                 z3="0.089716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.149346"
                                 y3="-1.328155"
                                 z3="1.672609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.69107"
                                 y3="0.742406"
                                 z3="2.031371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.174359"
                                 y3="0.622896"
                                 z3="-0.392105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.754478"
                                 y3="-1.37593"
                                 z3="-1.36299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.925401"
                                 y3="-0.384988"
                                 z3="0.12466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.937376"
                                 y3="-1.15998"
                                 z3="-0.340376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.446252"
                                 y3="0.078101"
                                 z3="-1.829977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.496677"
                                 y3="0.208349"
                                 z3="0.324229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.559802"
                                 y3="-1.725705"
                                 z3="-0.613632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.172153"
                                 y3="2.111593"
                                 z3="-0.200557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.375049"
                                 y3="0.064433"
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                                 x3="-3.27999"
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                                 x3="-2.073173"
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                                 y3="-0.807993"
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                           <atom elementType="C"
                                 id="a18"
                                 x3="4.757899"
                                 y3="-0.99648"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.507426"
                                 y3="1.453589"
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                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.018867"
                                 y3="-2.09574"
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                                 id="a23"
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                                 id="a24"
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                                 id="a37"
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                           </atom>
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                                 id="a38"
                                 x3="-2.93877"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.229724"
                                 y3="-3.256639"
                                 z3="0.264274">
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                           </atom>
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                                 id="a40"
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                                 y3="-1.752863"
                                 z3="-0.925803">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.107474"
                                 y3="-0.063315"
                                 z3="-0.599454">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.505215"
                                 y3="-1.354965"
                                 z3="0.603119">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.133702"
                                 y3="2.318044"
                                 z3="0.726274">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-10(18)12-5-4-6-16-8-11(7-13(12)16)15(2,3)14(16)19-9-17/h9,11-14H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,13,14,11,10,8,19,17,5,12,6,9,7,4,3,2,1/E:(2,3)/CRV:9.3,10.3,17.1,18.1/rA:43OO1O1CCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4s7;s5s6;s4;s6;s11;s12s13;s7;s7;s2s12;s17;s1s3;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.006999 6.200199 2.742834 4.568209 5.336125 4.184189 4.883171 4.663103 2.591126 3.799642 3.080549 2.534401 3.098261 1.783556 0.000000 3.874460 7.431717 4.571273 4.417675 2.823761 5.017182 2.178496 3.715423 3.562409 4.177464 5.707231 6.386596 6.886614 7.311897 1.106076 2.731033 7.323379 8.441992 4.361690 2.535508 5.399938 4.576037 3.498310 4.260017 4.324549 4.840889 6.154599 5.668429 6.391080 7.792063 6.847333 8.285311 7.609184 0.000000 2.744501 7.581372 2.957558 4.209819 3.532996 5.095890 2.206438 4.039317 2.924774 4.765117 5.216821 6.562432 6.630601 7.184937 1.104695 2.748438 7.587050 8.884001 2.785387 3.764275 5.254193 5.096441 3.690376 3.439212 4.928295 5.658111 5.405046 5.072861 6.791939 7.377450 6.815920 8.245930 7.281875 1.782252 0.000000 2.659679 7.413932 4.079968 3.556792 2.788523 4.653896 2.222153 2.845447 2.880842 4.283311 4.523033 5.904859 5.763417 6.512907 1.102788 3.498086 7.124292 8.248590 3.404562 2.896190 5.174145 3.773063 2.199668 3.833370 4.801551 4.944156 5.054616 4.220835 5.874626 6.544645 5.691025 7.482631 6.862977 1.790201 1.785232 0.000000 4.085007 4.458002 4.023359 3.595672 2.941018 3.136923 2.219023 4.086539 2.774207 2.720366 4.912459 4.571349 5.895790 5.578984 3.496895 1.104023 4.906097 6.273929 4.460532 3.551907 2.744959 4.876342 4.719483 2.459992 2.121001 3.740242 4.892487 5.545894 5.146023 6.811849 6.319568 6.564807 5.455628 3.774990 3.757640 4.389724 0.000000 3.626284 6.137523 2.963496 4.236219 3.574543 4.392407 2.184555 4.591135 2.882000 4.042268 5.432528 5.931520 6.711965 6.739737 2.703975 1.104901 6.516472 7.913300 3.568181 4.028690 4.100738 5.586893 4.835974 2.667260 3.687155 5.082953 5.351219 5.769383 6.442620 7.534957 7.129938 7.803394 6.596382 3.026003 2.475376 3.735748 1.778483 0.000000 4.576056 5.885308 4.609829 4.439161 2.891609 4.268569 2.201601 4.322864 3.542188 3.300899 5.899406 5.695443 6.946633 6.838363 2.791594 1.106384 6.149507 7.354213 4.938857 2.945147 4.243286 5.120513 4.723942 3.663852 2.784662 4.123109 6.096888 6.308245 5.984595 7.923718 7.146784 7.804187 6.914879 2.551234 3.140395 3.812723 1.787125 1.792862 0.000000 7.848804 3.033897 9.200985 5.410095 5.441976 4.110702 6.646605 5.496460 6.578311 4.108960 5.964230 3.008852 5.199177 4.042023 7.968628 6.950533 2.156212 1.108306 8.984890 5.817670 4.539041 4.886087 6.544286 6.742185 4.387832 3.347109 6.461205 6.865343 2.728926 6.015196 5.053489 3.832479 4.628616 8.178614 8.837274 8.115895 6.307305 7.944871 7.148552 0.000000 7.759595 3.255204 9.218720 5.330257 6.055446 4.256471 7.134403 5.690172 6.673964 4.842010 5.408025 2.766171 4.298022 3.068674 8.462541 7.628525 2.187421 1.104946 8.896365 6.639813 4.645666 5.048677 6.661129 6.798582 5.324299 4.291481 5.827824 6.303121 2.627329 4.868066 4.240100 2.453001 3.667832 8.876888 9.261787 8.477013 6.976772 8.522199 8.048467 1.778816 0.000000 8.451041 2.587401 9.539944 6.095897 6.561233 4.705792 7.504689 6.587381 7.179709 5.106373 6.411277 3.526841 5.566978 4.121282 8.955365 7.634179 2.171957 1.101306 9.449381 7.122342 4.764845 6.128376 7.651910 7.089426 5.214384 4.639208 6.637584 7.425338 3.729593 6.185084 5.716380 3.751332 4.341807 9.283806 9.693134 9.182732 6.805218 8.508560 7.972482 1.793248 1.809071 0.000000 2.024344 8.199580 2.093284 4.449797 5.424908 5.767395 4.249499 5.014883 3.400934 6.338473 4.409311 6.948282 5.909485 6.821103 3.943239 5.026743 8.161923 9.527135 1.107575 6.123229 5.757108 6.000400 4.512356 3.592539 6.752540 7.269859 4.158913 3.916990 7.379898 6.174328 6.381880 7.853215 6.674661 4.976914 3.367197 3.796068 5.549807 4.576384 5.908948 9.827233 9.634716 10.315759 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="-2.539731"
                                 y3="1.232708"
                                 z3="-0.028997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.182842"
                                 y3="-1.049683"
                                 z3="1.814946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.748894"
                                 y3="0.724471"
                                 z3="1.918112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.177022"
                                 y3="0.627673"
                                 z3="-0.424351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.646167"
                                 y3="-1.447394"
                                 z3="-1.289487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.954474"
                                 y3="-0.298141"
                                 z3="0.171412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.860044"
                                 y3="-1.227768"
                                 z3="-0.304658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.392289"
                                 y3="-0.009715"
                                 z3="-1.833464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.495367"
                                 y3="0.194734"
                                 z3="0.288417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.66523"
                                 y3="-1.693871"
                                 z3="-0.495321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.098832"
                                 y3="2.13907"
                                 z3="-0.312265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.389422"
                                 y3="0.198297"
                                 z3="-0.137998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.545111"
                                 y3="2.52942"
                                 z3="-0.686078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.562746"
                                 y3="1.72267"
                                 z3="0.148305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.187977"
                                 y3="-1.238332"
                                 z3="-1.10492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.970651"
                                 y3="-2.27701"
                                 z3="0.828397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.43904"
                                 y3="-0.582912"
                                 z3="0.672344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.814857"
                                 y3="-0.747615"
                                 z3="0.036305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.574398"
                                 y3="1.384775"
                                 z3="0.872793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.860597"
                                 y3="-2.222393"
                                 z3="-2.045161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.867473"
                                 y3="-0.361436"
                                 z3="1.273566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.49826"
                                 y3="0.049771"
                                 z3="-2.484735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.250783"
                                 y3="0.428369"
                                 z3="-2.370736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.401041"
                                 y3="0.169307"
                                 z3="1.389689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.593504"
                                 y3="-2.513998"
                                 z3="0.236827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.477367"
                                 y3="-1.959413"
                                 z3="-1.200125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.086362"
                                 y3="2.457473"
                                 z3="0.735233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.62652"
                                 y3="2.692283"
                                 z3="-0.935348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.61208"
                                 y3="0.050413"
                                 z3="-1.216107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.690384"
                                 y3="3.613297"
                                 z3="-0.513764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.726907"
                                 y3="2.349276"
                                 z3="-1.765277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.596805"
                                 y3="2.04173"
                                 z3="-0.087289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.398732"
                                 y3="1.91371"
                                 z3="1.227741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.343569"
                                 y3="-2.246585"
                                 z3="-1.532261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.051575"
                                 y3="-1.018428"
                                 z3="-0.452086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.192064"
                                 y3="-0.507988"
                                 z3="-1.931189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.093514"
                                 y3="-2.268948"
                                 z3="1.498795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.859356"
                                 y3="-2.063194"
                                 z3="1.449114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.072674"
                                 y3="-3.29783"
                                 z3="0.414147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.765362"
                                 y3="-1.552242"
                                 z3="-0.724266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.13334"
                                 y3="0.17187"
                                 z3="-0.487167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.560914"
                                 y3="-1.029954"
                                 z3="0.795619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.231592"
                                 y3="2.201664"
                                 z3="0.515707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-10(18)12-5-4-6-16-8-11(7-13(12)16)15(2,3)14(16)19-9-17/h9,11-14H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,13,14,11,10,8,19,17,5,12,6,9,7,4,3,2,1/E:(2,3)/CRV:9.3,10.3,17.1,18.1/rA:43OO1O1CCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4s7;s5s6;s4;s6;s11;s12s13;s7;s7;s2s12;s17;s1s3;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6544050 0.2583527 0.2299931</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= 12214 LenP2D= 39908.</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= 9.56D-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= 232 232 232 232 232 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">-848.203630050767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.352180970036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148550919269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.441040167569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088859197534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.683772026574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.757268140995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.596197388305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.912425361731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.640417111849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044219723543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.661906409909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021489298060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662472920134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000566510224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662503005305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030085172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662514579467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011574161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662705729075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191149608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662706573054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000843979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662706514032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662706634671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662706642429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662706643445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662706643516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662706643562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.662706643541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-848.662706644</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.443892819809e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.161877257824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.876705987566e+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=411297795.</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= 1.82D+02 3.58D+00.</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= 2.20D+01 8.56D-01.</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= 7.15D-02 2.71D-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= 2.34D-05 3.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.06D-09 3.08D-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= 1.60D-13 3.13D-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= 2.62D-16 1.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 585 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 169.61 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">196.977 -3.419 163.344 -6.561 -4.501 148.523</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">279.244 -7.078 266.923 -24.681 -23.747 302.609</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">PT4538.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T16:40:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.80867 -18.76721 -18.75689 -10.02587 -9.99082 -9.95384 -9.91638 -9.91453 -9.91401 -9.90571 -9.90365 -9.90316 -9.90161 -9.89870 -9.89206 -9.89158 -9.88985 -9.88153 -9.87742 -1.00862 -0.95227 -0.93544 -0.80667 -0.75002 -0.70555 -0.70286 -0.67656 -0.65901 -0.63303 -0.61923 -0.60489 -0.57239 -0.55594 -0.53476 -0.51209 -0.47945 -0.47521 -0.47209 -0.46773 -0.43330 -0.42957 -0.41358 -0.41004 -0.40672 -0.40060 -0.39525 -0.38789 -0.38640 -0.36948 -0.36436 -0.36103 -0.35423 -0.34430 -0.33762 -0.33396 -0.33087 -0.32043 -0.31917 -0.31398 -0.30733 -0.30287 -0.29883 -0.29000 -0.28748 -0.27976 -0.27581 -0.26697 -0.26052 -0.25565 -0.24660 -0.23275 -0.20015</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.06630 -0.05398 0.04478 0.06844 0.06892 0.07245 0.08528 0.09754 0.10182 0.10538 0.11342 0.11691 0.12078 0.12501 0.12682 0.13075 0.13564 0.13664 0.13765 0.14383 0.14604 0.15100 0.15591 0.15847 0.16476 0.17120 0.17547 0.18263 0.18643 0.19085 0.19372 0.19559 0.20096 0.20678 0.20750 0.21004 0.21440 0.22139 0.22616 0.23514 0.24212 0.24256 0.24693 0.25682 0.25795 0.27726 0.27978 0.28657 0.28931 0.29210 0.29653 0.30163 0.32280 0.33328 0.33606 0.34475 0.35365 0.36479 0.36872 0.37570 0.38596 0.38860 0.39311 0.40725 0.40999 0.41508 0.41996 0.42841 0.44606 0.45109 0.46173 0.46282 0.47231 0.47913 0.48789 0.49697 0.50167 0.50888 0.52314 0.53506 0.53808 0.54467 0.55536 0.57362 0.59138 0.60255 0.61956 0.62032 0.63206 0.66204 0.68291 0.69195 0.71241 0.73022 0.73881 0.75582 0.77578 0.79323 0.81130 0.82236 0.84751 0.85039 0.85791 0.88980 0.89287 0.90259 0.92850 0.94218 0.95588 0.97303 0.99229 0.99688 1.00138 1.02543 1.04799 1.05560 1.06472 1.08094 1.09216 1.09350 1.10025 1.12922 1.13769 1.14763 1.15191 1.16334 1.16789 1.18469 1.19610 1.20616 1.21489 1.21555 1.23483 1.24563 1.27762 1.28802 1.33346 1.34559 1.40357 1.43083 1.44793 1.50493 1.53060 1.58604 1.63132 1.70475 1.81876 22.39318 22.42246 22.49531 22.55374 22.59337 22.60532 22.61924 22.63285 22.66407 22.67119 22.67567 22.69374 22.70138 22.71795 22.74097 22.76382 41.48899 41.53869 41.54609</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">-0.234509 -0.207828 -0.233003 0.404810 -0.208641 -0.195416 0.428475 -0.662796 -0.276911 -0.520435 -0.544222 -0.212913 -0.409780 -0.440765 -0.769890 -0.793348 0.182526 -0.789479 -0.004897 0.239683 0.278221 0.230186 0.248045 0.275009 0.235353 0.207151 0.204424 0.230620 0.224434 0.208606 0.201320 0.200626 0.222362 0.212410 0.226209 0.231164 0.226010 0.242306 0.208834 0.241792 0.234595 0.256246 0.203415</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">
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                        <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">-0.234509 -0.207828 -0.233003 0.404810 0.031042 0.082805 0.428475 -0.184565 -0.001902 -0.077930 -0.109178 0.011521 0.000146 -0.017777 -0.100107 -0.116197 0.182526 -0.056846 0.198518</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.52284625e-01 4.80863719e-01 -1.71723908e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.96977319e+02 -3.41924137e+00 1.63344469e+02 -6.56124759e+00 -4.50085830e+00 1.48523121e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.7738 -9.1182 -0.0005 -0.0003 0.0005 11.8381 38.1064 40.7153 51.1045</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">38.0961 40.6614 51.0150 62.4636 99.8171 121.0224 123.9280 169.1578 182.6642 196.8440 215.8259 216.3001 249.5542 265.7607 273.2348 291.9549 310.3353 330.8433 348.5095 365.8612 382.1820 406.2400 432.4513 460.2312 471.9778 494.5523 519.0438 569.2993 577.8657 586.6801 631.0669 688.1843 725.0698 788.5139 798.1212 810.7956 829.6985 861.6841 866.2714 877.0285 892.5943 924.3973 926.7073 939.5377 947.3782 948.2773 954.1747 962.7580 965.6689 978.7638 989.9774 1003.0131 1025.6973 1034.9616 1062.6990 1069.1628 1084.5866 1096.3802 1102.8247 1117.4444 1139.8995 1156.4449 1164.1548 1174.7330 1182.8891 1199.3230 1210.4815 1222.9236 1238.4385 1244.2407 1254.4435 1268.8459 1272.5133 1284.7289 1293.0547 1311.8422 1316.8523 1320.5771 1333.0780 1342.0898 1344.0216 1350.5126 1353.7970 1366.6360 1378.6687 1401.7109 1442.3658 1452.7970 1460.0131 1461.5519 1466.8957 1467.5082 1470.4704 1477.6734 1485.4179 1488.6534 1510.4997 1611.8999 1627.8579 2959.3691 2964.9772 2973.3244 2977.5199 2977.8192 2978.7511 2984.0597 2989.0003 3000.1797 3010.8141 3023.6151 3031.2593 3031.7107 3039.4806 3048.7812 3049.8716 3063.8478 3070.2894 3075.0688 3076.2993 3080.3220 3084.3795 3093.7563 3118.4633</array>
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                  <atom elementType="H"
                        id="a33"
                        x3="2.489439"
                        y3="1.696022"
                        z3="1.272342"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.489731"
                        y3="-2.039491"
                        z3="-1.590376"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.119598"
                        y3="-0.845599"
                        z3="-0.426627"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.267187"
                        y3="-0.28918"
                        z3="-1.893204"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.183484"
                        y3="-2.336492"
                        z3="1.383437"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.93877"
                        y3="-2.05019"
                        z3="1.385027"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.229724"
                        y3="-3.256639"
                        z3="0.264274"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.656797"
                        y3="-1.752863"
                        z3="-0.925803"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.107474"
                        y3="-0.063315"
                        z3="-0.599454"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.505215"
                        y3="-1.354965"
                        z3="0.603119"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.133702"
                        y3="2.318044"
                        z3="0.726274"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24O3/c1-10(18)12-5-4-6-16-8-11(7-13(12)16)15(2,3)14(16)19-9-17/h9,11-14H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,13,14,11,10,8,19,17,5,12,6,9,7,4,3,2,1/E:(2,3)/CRV:9.3,10.3,17.1,18.1/rA:43OO1O1CCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4s7;s5s6;s4;s6;s11;s12s13;s7;s7;s2s12;s17;s1s3;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
