<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286232</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.5122"
                        y3="-0.61738"
                        z3="1.22984"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.81075"
                        y3="-2.87397"
                        z3="0.28094"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.24196"
                        y3="0.3744"
                        z3="0.14622"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1130"
                        y3="0.0607"
                        z3="-0.59306"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.35454"
                        y3="-0.59726"
                        z3="-0.36516"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.69118"
                        y3="1.84643"
                        z3="-0.16495"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.74069"
                        y3="-0.27707"
                        z3="0.2210"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.15675"
                        y3="-1.38471"
                        z3="-1.14423"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.07783"
                        y3="2.14839"
                        z3="0.44268"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.42809"
                        y3="0.37498"
                        z3="0.18178"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.10615"
                        y3="0.19869"
                        z3="1.66803"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.15304"
                        y3="1.17148"
                        z3="-0.04603"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.99259"
                        y3="-2.04671"
                        z3="-0.05827"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.46622"
                        y3="-2.39074"
                        z3="-0.2302"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.70266"
                        y3="2.18102"
                        z3="-1.66345"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.47993"
                        y3="1.77309"
                        z3="0.80871"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.66158"
                        y3="0.20005"
                        z3="-0.72783"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.15209"
                        y3="0.73556"
                        z3="-1.49498"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.41627"
                        y3="-0.5006"
                        z3="-1.47874"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.0440"
                        y3="2.5308"
                        z3="0.32605"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.73841"
                        y3="-0.47772"
                        z3="1.31232"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.48679"
                        y3="-0.9799"
                        z3="-0.20095"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.21032"
                        y3="-1.70454"
                        z3="-1.29762"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.69236"
                        y3="-1.40724"
                        z3="-2.1492"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.37321"
                        y3="3.18498"
                        z3="0.1946"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0143"
                        y3="2.11047"
                        z3="1.5471"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.44652"
                        y3="-0.72163"
                        z3="1.91227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.45512"
                        y3="1.02037"
                        z3="2.13218"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.08131"
                        y3="0.14272"
                        z3="2.1638"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.33693"
                        y3="1.32128"
                        z3="-1.12743"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.11515"
                        y3="1.38642"
                        z3="0.45649"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.96039"
                        y3="-2.3761"
                        z3="0.77259"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.58099"
                        y3="-3.4268"
                        z3="-0.59955"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.26722"
                        y3="1.96581"
                        z3="-2.13375"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.46437"
                        y3="1.60447"
                        z3="-2.2012"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.92197"
                        y3="3.24106"
                        z3="-1.82754"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.46394"
                        y3="1.99887"
                        z3="1.22993"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.25175"
                        y3="2.55343"
                        z3="0.07583"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.75028"
                        y3="1.86042"
                        z3="1.63131"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.70933"
                        y3="-0.82392"
                        z3="-1.12663"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.59458"
                        y3="0.37414"
                        z3="-0.18443"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.64378"
                        y3="0.8897"
                        z3="-1.57604"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.32114"
                        y3="-0.50561"
                        z3="1.75775"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" 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 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <formula concise="C15H26O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h10-11,13,17H,5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,11,12,9,7,14,8,6,5,13,4,10,3,2,1/E:(2,3)/CRV:12.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6;s1s4;s3;s7s9;s2s5;s8s13;s6;s10;s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/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-706.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=000286232.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">000286232</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 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">10 43 13 4 5 6 11 8 10 18 7 13 19 9 15 20 12 21 22 14 23 24 12 25 26 16 17 27 28 29 30 31 14 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4458 0.9724 1.2119 1.5751 1.5632 1.5702 1.5379 1.5476 1.5584 1.1271 1.5387 1.5252 1.1195 1.5438 1.5354 1.118 1.5296 1.1096 1.1085 1.5246 1.1117 1.1073 1.5327 1.106 1.1069 1.5331 1.5426 1.1009 1.098 1.0954 1.1071 1.1065 1.5087 1.118 1.1059 1.0992 1.0963 1.0949 1.0939 1.0946 1.103 1.0999 1.0937 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">10 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 7 7 13 3 3 3 9 9 15 5 5 5 12 12 21 4 4 4 14 14 23 6 6 6 12 12 25 1 1 1 4 4 16 3 3 3 27 27 28 7 7 7 9 9 30 2 2 5 8 8 8 13 13 32 6 6 6 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">43 5 6 11 6 11 11 8 10 18 10 18 18 7 13 19 13 19 19 9 15 20 15 20 20 12 21 22 21 22 22 14 23 24 23 24 24 12 25 26 25 26 26 4 16 17 16 17 17 27 28 29 28 29 29 9 30 31 30 31 31 5 14 14 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">111.2874 109.5687 109.8654 111.4522 108.3173 108.3941 109.1756 112.1794 116.8982 106.6286 109.9734 105.8575 104.3499 112.7818 110.8547 108.1197 109.567 108.138 107.1754 111.2445 113.5676 107.3804 109.5595 107.3414 107.4657 111.9269 109.5846 109.2333 110.0902 110.6438 105.1361 112.9534 110.1603 109.2921 108.792 109.9218 105.4494 112.3298 109.5677 109.5397 109.7849 109.6676 105.7378 105.7295 109.1194 107.6443 114.5676 111.0226 108.5123 111.0605 112.2056 112.0295 105.9727 107.6848 107.5766 111.028 110.0869 109.8203 109.9822 109.9583 105.8362 123.0122 121.9389 115.0411 110.8436 109.2015 111.7753 108.7954 110.6124 105.4233 111.6111 111.6742 111.0232 107.472 107.5893 107.2478 112.092 111.6714 110.7807 107.3486 106.9497 107.7576 110.7374 111.7856 111.8958 106.9361 107.8568 107.3943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="141">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">43 43 43 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 18 18 18 3 3 3 8 8 8 18 18 18 3 3 3 13 13 13 19 19 19 3 3 7 7 19 19 3 3 3 15 15 15 20 20 20 3 3 3 9 9 9 20 20 20 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 4 4 4 17 17 17 1 1 1 4 4 4 16 16 16 2 2 2 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">4 16 17 8 10 18 8 10 18 8 10 18 7 13 19 7 13 19 7 13 19 9 15 20 9 15 20 9 15 20 27 28 29 27 28 29 27 28 29 14 23 24 14 23 24 14 23 24 1 16 17 1 16 17 1 16 17 12 21 22 12 21 22 12 21 22 2 14 2 14 2 14 12 25 26 12 25 26 12 25 26 34 35 36 34 35 36 34 35 36 9 30 31 9 30 31 9 30 31 13 32 33 13 32 33 13 32 33 7 30 31 7 30 31 7 30 31 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 8 32 33 8 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">178.8684 -57.4351 60.139 -22.9589 -151.307 92.4905 -141.8459 89.806 -26.3965 97.0082 -31.3399 -147.5424 -175.0799 61.6415 -55.5618 -55.2405 -178.5191 64.2776 63.1002 -60.1783 -177.3816 175.0209 50.8633 -67.7994 55.3675 -68.79 172.5473 -62.4752 173.3672 54.7046 -43.9197 74.4845 -164.3822 76.7385 -164.8574 -43.724 -165.467 -47.0629 74.0705 -36.3426 -158.2236 86.3614 95.5696 -26.3113 -141.7263 -152.2592 85.8599 -29.5551 71.235 -48.9575 -172.3037 -58.1678 -178.3603 58.2935 -171.3138 68.4938 -54.8525 55.5138 -66.9142 178.3991 179.505 57.0769 -57.6098 -63.9937 173.5782 58.8915 142.2107 -38.7929 17.0991 -163.9045 -100.0087 78.9877 -56.861 -179.1611 65.2697 69.5362 -52.764 -168.3331 -174.0645 63.6354 -51.9338 -54.2008 66.1273 -174.2321 -179.2665 -58.9384 60.7022 64.4128 -175.2591 -55.6185 -53.7626 68.27 -175.5839 68.3767 -169.5907 -53.4447 -175.8441 -53.8115 62.3345 60.8119 -59.0333 -175.2889 -176.5407 63.6141 -52.6414 -61.5405 178.6143 62.3588 55.0187 -67.0748 176.7595 177.1957 55.1022 -61.0635 -67.0393 170.8672 54.7015 69.0536 -170.4437 -50.3233 -172.6547 -52.152 67.9684 -47.9715 72.5312 -167.3484 56.9533 -62.175 177.3207 -58.3242 -177.4525 62.0431 174.9203 55.792 -64.7123 158.0818 -81.8305 33.5198 -20.9265 99.1612 -145.4885</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11935 NPrTT= 59088 LenC2= 11360 LenP2D= 37848.</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= 222 RedAO= T EigKep= 8.09D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 15 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">0.00070 0.00189 0.00226 0.00290 0.00339 0.00429 0.00512 0.00615 0.00877 0.01079 0.01427 0.01631 0.02064 0.02367 0.02666 0.03315 0.03566 0.03821 0.04110 0.04234 0.04421 0.04475 0.04638 0.04745 0.04783 0.04881 0.04993 0.05030 0.05162 0.05275 0.05341 0.05379 0.05392 0.05443 0.05461 0.05532 0.05557 0.05618 0.05667 0.05760 0.05906 0.06570 0.06730 0.07179 0.07531 0.07907 0.08172 0.08412 0.08631 0.08859 0.09180 0.09333 0.09806 0.11477 0.11843 0.12888 0.13585 0.15277 0.15512 0.15662 0.15820 0.15955 0.15983 0.16001 0.16002 0.16011 0.16024 0.16043 0.16142 0.16245 0.16453 0.16780 0.17925 0.18612 0.19397 0.19712 0.21091 0.22088 0.24092 0.24885 0.26463 0.26628 0.27417 0.27743 0.28280 0.28387 0.28760 0.28844 0.29045 0.29445 0.29571 0.30077 0.30560 0.31232 0.31581 0.31700 0.32049 0.32350 0.32680 0.32759 0.32894 0.32929 0.32984 0.33007 0.33029 0.33076 0.33267 0.33407 0.33494 0.33771 0.33900 0.34129 0.34221 0.34305 0.34341 0.34386 0.34469 0.34488 0.34905 0.37671 0.45662 0.52243 0.85328</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.67233943D-08.</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">0.00044960 0.00000022</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000028 0.000006 0.004064 0.000450</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">-7.695971e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">10 43 13 4 5 6 11 8 10 18 7 13 19 9 15 20 12 21 22 14 23 24 12 25 26 16 17 27 28 29 30 31 14 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.495 0.9913 1.2617 1.6004 1.5905 1.5898 1.5672 1.5723 1.575 1.1057 1.5479 1.5378 1.115 1.5561 1.5536 1.1076 1.5404 1.1071 1.1052 1.5375 1.1017 1.1077 1.5426 1.1081 1.1078 1.5472 1.5543 1.1008 1.1051 1.1042 1.1083 1.1071 1.5192 1.1071 1.1062 1.1051 1.1054 1.1062 1.1082 1.1049 1.0994 1.1021 1.1074 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">10 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 7 7 13 3 3 3 9 9 15 5 5 5 12 12 21 4 4 4 14 14 23 6 6 6 12 12 25 1 1 1 4 4 16 3 3 3 27 27 28 7 7 7 9 9 30 2 2 5 8 8 8 13 13 32 6 6 6 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">43 5 6 11 6 11 11 8 10 18 10 18 18 7 13 19 13 19 19 9 15 20 15 20 20 12 21 22 21 22 22 14 23 24 23 24 24 12 25 26 25 26 26 4 16 17 16 17 17 27 28 29 28 29 29 9 30 31 30 31 31 5 14 14 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">108.4198 107.5263 111.0014 113.1298 108.0127 108.0996 108.9008 112.4204 118.9303 105.4782 109.8432 105.3525 103.4114 115.428 110.0545 106.699 110.0763 108.1102 105.9772 111.0055 115.3323 106.8204 109.6643 106.5887 106.9472 112.9989 109.0903 108.4794 109.5647 111.2165 105.1767 114.444 109.8418 109.0702 108.0208 108.5684 106.5995 111.8212 108.9711 109.8217 110.5941 108.872 106.6249 105.9022 109.0066 108.5017 115.9593 109.9175 107.363 111.5298 111.4904 111.3904 107.2263 108.5374 106.4288 109.9402 110.2935 109.7659 110.0224 110.2969 106.4673 122.4383 122.2028 115.3566 111.4343 109.7764 111.8545 108.6265 108.6156 106.3562 112.5107 112.7554 109.6267 107.5624 106.9105 107.1715 109.4944 111.3822 111.9241 107.2092 107.7541 108.9003 112.1028 110.1404 110.9419 107.7741 108.2621 107.4499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">43 43 43 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 18 18 18 3 3 3 8 8 8 18 18 18 3 3 3 13 13 13 19 19 19 3 3 7 7 19 19 3 3 3 15 15 15 20 20 20 3 3 3 9 9 9 20 20 20 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 4 4 4 17 17 17 1 1 1 4 4 4 16 16 16 2 2 2 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">4 16 17 8 10 18 8 10 18 8 10 18 7 13 19 7 13 19 7 13 19 9 15 20 9 15 20 9 15 20 27 28 29 27 28 29 27 28 29 14 23 24 14 23 24 14 23 24 1 16 17 1 16 17 1 16 17 12 21 22 12 21 22 12 21 22 2 14 2 14 2 14 12 25 26 12 25 26 12 25 26 34 35 36 34 35 36 34 35 36 9 30 31 9 30 31 9 30 31 13 32 33 13 32 33 13 32 33 7 30 31 7 30 31 7 30 31 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 8 32 33 8 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">177.2659 -57.3166 59.3053 -28.4021 -158.7636 85.8929 -146.3449 83.2936 -32.0499 90.8837 -39.4778 -154.8213 -169.1349 65.5423 -49.0045 -49.2741 -174.5968 70.8564 68.4126 -56.9102 -171.457 171.2789 45.7874 -72.8996 53.6318 -71.8597 169.4533 -63.5383 170.9703 52.2833 -20.9804 98.8524 -142.419 97.9748 -142.1925 -23.4639 -144.9104 -25.0777 93.6509 -30.4585 -152.1464 91.3605 104.3893 -17.2985 -133.7916 -144.8303 93.4819 -23.0112 81.3006 -39.7196 -161.687 -50.2095 -171.2297 66.8029 -162.259 76.7207 -45.2466 50.1544 -71.9767 173.9593 175.4659 53.3348 -60.7291 -69.2019 168.667 54.6031 137.8458 -41.621 9.5239 -169.9429 -107.1489 73.3842 -61.131 176.301 59.8456 67.4722 -55.0958 -171.5512 -177.0958 60.3362 -56.1192 -74.0108 47.8617 167.1679 159.8094 -78.3181 40.9882 44.6057 166.4783 -74.2155 -52.6056 68.8932 -174.1042 69.2593 -169.2419 -52.2393 -174.8916 -53.3928 63.6098 56.6596 -63.7245 178.459 179.3398 58.9558 -58.8607 -65.4336 174.1823 56.3658 58.9177 -62.7429 -179.9016 -179.4448 58.8945 -58.2641 -62.6084 175.7309 58.5723 66.0993 -175.4983 -53.3187 -174.5591 -56.1567 66.0228 -51.2463 67.1561 -170.6644 60.0773 -59.9147 -178.7537 -55.2989 -175.291 65.8701 177.7521 57.7601 -61.0789 162.0763 -76.8657 38.4188 -18.4555 102.6025</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.512195"
                                 y3="-0.617384"
                                 z3="1.22984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.810745"
                                 y3="-2.873972"
                                 z3="0.280937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.241956"
                                 y3="0.374396"
                                 z3="0.146223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.113002"
                                 y3="0.060695"
                                 z3="-0.593057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.354541"
                                 y3="-0.597257"
                                 z3="-0.365157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.691175"
                                 y3="1.846431"
                                 z3="-0.164945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.740686"
                                 y3="-0.277068"
                                 z3="0.221004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.156754"
                                 y3="-1.384714"
                                 z3="-1.144229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.077831"
                                 y3="2.148392"
                                 z3="0.44268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.428086"
                                 y3="0.374976"
                                 z3="0.18178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.10615"
                                 y3="0.19869"
                                 z3="1.668028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.153035"
                                 y3="1.171479"
                                 z3="-0.04603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.992587"
                                 y3="-2.046707"
                                 z3="-0.05827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.46622"
                                 y3="-2.390736"
                                 z3="-0.230203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.702664"
                                 y3="2.181018"
                                 z3="-1.663448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.479929"
                                 y3="1.773087"
                                 z3="0.808713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.661578"
                                 y3="0.20005"
                                 z3="-0.72783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.152093"
                                 y3="0.735556"
                                 z3="-1.494983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.41627"
                                 y3="-0.500604"
                                 z3="-1.478738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.043998"
                                 y3="2.530804"
                                 z3="0.326049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.738413"
                                 y3="-0.477715"
                                 z3="1.312321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.486792"
                                 y3="-0.979902"
                                 z3="-0.200949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.210322"
                                 y3="-1.704544"
                                 z3="-1.297615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.692361"
                                 y3="-1.40724"
                                 z3="-2.149203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.37321"
                                 y3="3.184975"
                                 z3="0.194602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.014296"
                                 y3="2.110466"
                                 z3="1.547095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.44652"
                                 y3="-0.721631"
                                 z3="1.912269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.455122"
                                 y3="1.020374"
                                 z3="2.132178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.081311"
                                 y3="0.142723"
                                 z3="2.163802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.336933"
                                 y3="1.321279"
                                 z3="-1.127427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.115147"
                                 y3="1.386417"
                                 z3="0.45649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.960392"
                                 y3="-2.376097"
                                 z3="0.772594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.580985"
                                 y3="-3.426804"
                                 z3="-0.599548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.267218"
                                 y3="1.965805"
                                 z3="-2.133745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.46437"
                                 y3="1.604469"
                                 z3="-2.201202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.921973"
                                 y3="3.241065"
                                 z3="-1.827538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.463941"
                                 y3="1.998868"
                                 z3="1.229929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.251751"
                                 y3="2.55343"
                                 z3="0.075826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.750284"
                                 y3="1.860415"
                                 z3="1.631309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.709329"
                                 y3="-0.823915"
                                 z3="-1.126634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.594582"
                                 y3="0.374141"
                                 z3="-0.184428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.643779"
                                 y3="0.889702"
                                 z3="-1.576037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.321142"
                                 y3="-0.505614"
                                 z3="1.757748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" 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 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h10-11,13,17H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,11,12,9,7,14,8,6,5,13,4,10,3,2,1/E:(2,3)/CRV:12.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6;s1s4;s3;s7s9;s2s5;s8s13;s6;s10;s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.967939 0.000000 3.121410 3.609867 0.000000 2.395931 4.233726 1.575073 0.000000 4.182830 2.410185 1.563158 2.563905 0.000000 4.275206 4.871802 1.570194 2.574332 2.540030 0.000000 5.359694 2.759038 2.583341 3.953187 1.538669 2.976357 0.000000 2.839405 3.613176 2.591549 1.547550 2.744748 3.848914 4.275603 0.000000 5.416408 5.032061 2.570094 3.951284 2.952006 1.543763 2.524158 5.046153 0.000000 1.445781 5.341646 2.670279 1.558394 3.943684 3.466293 5.209885 2.543834 4.849367 0.000000 2.777358 3.777687 1.537923 2.572524 2.515125 2.533199 3.043190 3.465672 3.031558 2.943189 0.000000 6.076406 4.274848 3.024348 4.442089 2.542607 2.555476 1.529584 5.129761 1.532730 5.642271 3.628749 0.000000 3.998211 1.211945 2.543030 3.026656 1.525154 3.906245 2.503091 2.497440 4.362059 4.197997 2.967774 3.876133 0.000000 3.076120 2.383139 2.879091 2.561153 2.559287 4.392881 3.867225 1.524586 5.246775 3.415818 3.261290 5.081565 1.508653 0.000000 5.151455 5.528237 2.598277 2.989674 3.135174 1.535445 3.707678 4.054808 2.515537 4.058109 3.922268 3.104759 4.531480 4.931675 0.000000 2.427497 6.346935 3.131116 2.601103 4.658290 3.318025 5.639447 3.941634 4.587811 1.533117 3.147213 5.729119 5.234582 4.740442 4.050541 0.000000 2.412831 6.357165 4.003991 2.555939 5.092021 4.687629 6.489754 2.993160 6.173082 1.542560 4.464965 6.917187 5.211284 4.143684 4.883260 2.496338 0.000000 3.332414 4.996098 2.183430 1.127136 3.055505 2.529957 4.373071 2.149092 4.022816 2.137688 3.446163 4.563291 3.795363 3.441481 2.357512 2.854231 2.678209 0.000000 4.773140 2.980762 2.187496 2.738011 1.119471 2.785747 2.166372 2.741168 3.338666 4.278204 3.479592 2.804437 2.141885 2.945370 2.781088 5.057912 5.180668 2.850411 0.000000 4.101210 5.714343 2.182705 2.844110 3.495489 1.117999 3.955963 4.327958 2.159167 3.217496 2.694848 3.493884 4.709121 4.970839 2.153591 2.596317 4.430571 2.786924 3.818255 0.000000 5.253113 2.768821 2.884125 4.330560 2.177917 3.431494 1.109611 4.693571 2.844131 5.357044 2.740960 2.176435 2.718118 4.038403 4.479770 5.705333 6.751405 4.948638 3.088462 4.214941 0.000000 6.177898 2.574655 3.533216 4.732303 2.172528 3.975541 1.108465 4.755646 3.490795 6.080128 4.038675 2.182621 2.716521 4.197334 4.458889 6.648317 7.264233 5.112394 2.479825 5.006921 1.761320 0.000000 2.767864 4.475306 3.524248 2.194671 3.847572 4.723457 5.371813 1.111676 6.021794 2.561334 4.217035 6.213177 3.451330 2.156877 4.870001 4.074705 2.461357 2.667000 3.825500 5.026671 5.727727 5.846785 0.000000 3.918367 3.784498 3.052238 2.180221 2.833496 4.054359 4.322150 1.107313 5.199456 3.409181 4.217568 5.085292 2.760429 2.168171 3.880419 4.696717 3.663323 2.287123 2.391200 4.696322 4.961489 4.630727 1.765729 0.000000 6.276690 6.085611 3.527597 4.747126 3.956804 2.179499 3.481591 5.927493 1.106027 5.563156 4.028454 2.172601 5.416693 6.271473 2.692769 5.091514 6.795537 4.613254 4.159242 2.507611 3.846813 4.329287 6.866067 5.998299 0.000000 5.294425 5.146767 2.849135 4.308341 3.379904 2.179781 2.826036 5.432777 1.106891 4.960924 2.703800 2.171744 4.571999 5.438066 3.468853 4.566956 6.406287 4.601156 4.041162 2.429858 2.697804 3.843732 6.363495 5.776060 1.764264 0.000000 2.177978 3.519810 2.189565 2.707931 2.906193 3.493438 3.635422 3.207225 4.095006 2.850218 1.100949 4.513934 2.776667 2.715969 4.746762 3.402382 4.261011 3.772346 3.875277 3.640941 3.250112 4.472509 3.792159 4.126264 5.114961 3.769581 0.000000 2.779931 4.871055 2.201641 2.963224 3.482570 2.696876 3.943239 4.124509 3.246949 2.848364 1.098010 4.217371 4.037439 4.149294 4.134530 2.533373 4.374236 3.704482 4.342142 2.390089 3.621478 4.998327 4.719045 4.927455 4.054523 2.762001 1.755852 0.000000 3.789899 3.630111 2.197456 3.524487 2.649124 2.911682 2.589250 4.276104 2.824539 4.037105 1.095383 3.199021 3.120750 3.813729 4.352685 4.144488 5.555161 4.327384 3.714050 3.216611 1.963657 3.555091 5.121391 4.914296 3.847343 2.263361 1.773314 1.769717 0.000000 6.597531 4.681118 3.478168 4.655808 2.862117 2.863947 2.174509 5.245560 2.175934 5.987066 4.417322 1.107103 4.240564 5.389623 2.822382 6.147248 7.099013 4.541973 2.670510 3.873789 3.089818 2.485207 6.321124 4.972329 2.479896 3.086301 5.265715 5.009516 4.160410 0.000000 6.966703 4.846855 4.015229 5.494782 3.497286 3.510182 2.170663 6.167204 2.175190 6.626641 4.353226 1.106519 4.669229 5.977236 4.095188 6.615784 7.955346 5.654705 3.819672 4.315683 2.470391 2.535059 7.255514 6.140545 2.517487 2.475326 5.231822 4.881524 3.696735 1.765971 0.000000 2.389610 2.858112 3.066463 2.797543 3.133315 4.629946 4.290472 2.166935 5.459912 3.173577 2.927258 5.493243 2.147780 1.118044 5.428384 4.418826 4.022961 3.855002 3.772863 5.011672 4.192412 4.761785 2.509796 3.089890 6.509416 5.438554 2.073688 3.693208 3.528238 5.978936 6.325941 0.000000 3.868989 2.607921 3.960117 3.527851 3.436210 5.441900 4.650553 2.190507 6.264052 4.298347 4.331081 5.949243 2.161892 1.105904 5.850411 5.712097 4.760313 4.295720 3.650294 6.052948 4.834333 4.763719 2.471481 2.548033 7.285161 6.481120 3.693950 5.220686 4.810494 6.178433 6.807053 1.769381 0.000000 4.798593 5.794140 2.826676 2.592010 3.511024 2.192930 4.429764 3.605051 3.488633 3.544255 4.208988 4.085051 4.689878 4.758416 1.099167 3.686637 4.076293 1.644547 3.057178 2.533700 5.184590 5.148347 4.236299 3.399767 3.725511 4.332992 4.860524 4.373471 4.859122 3.797103 5.123488 5.270618 5.615375 0.000000 5.702784 5.132000 2.918524 3.407670 2.868923 2.191511 3.322085 4.113721 2.768086 4.726676 4.334964 2.771973 4.259791 4.855273 1.096259 4.964425 5.515302 2.845986 2.226118 3.085493 4.278261 3.843199 5.026868 3.704671 3.010626 3.822065 5.097341 4.775332 4.619166 2.177081 3.759986 5.528819 5.662374 1.770173 0.000000 6.002391 6.529109 3.546258 3.972382 4.130180 2.182312 4.458868 5.117211 2.771973 4.845072 4.705379 3.526272 5.576363 6.016290 1.094861 4.547276 5.609463 3.269544 3.790261 2.464854 5.194949 5.200063 5.878022 4.931154 2.489636 3.722845 5.617997 4.744176 5.055285 3.163505 4.341988 6.469659 6.944589 1.770375 1.764161 0.000000 2.783989 7.243443 4.188914 3.550592 5.701047 4.385647 6.685448 4.733747 5.599407 2.192860 4.022204 6.789478 6.155223 5.512435 5.075964 1.093929 2.666013 3.790217 6.115611 3.577145 6.679030 7.696309 4.655674 5.540917 6.045749 5.488545 4.119652 3.290060 4.997670 7.229671 7.643028 5.061347 6.410643 4.640521 6.018011 5.488843 0.000000 3.384323 6.782524 3.312359 2.820972 4.809016 3.036220 5.740838 4.265739 4.363934 2.188146 3.693184 5.579995 5.630717 5.265601 3.448526 1.094588 2.858649 2.642225 5.019778 2.222003 5.968123 6.744769 4.474193 4.803057 4.669392 4.534314 4.166222 3.131568 4.613074 5.848026 6.484151 5.143280 6.245862 3.027520 4.460374 3.764062 1.763207 0.000000 2.623199 6.076089 2.895298 2.931369 4.434633 3.031080 5.169778 4.311235 4.018735 2.183364 2.491792 5.227871 5.063953 4.815219 4.120093 1.103029 3.460548 3.375921 5.027312 2.250453 5.071194 6.233100 4.636719 5.107743 4.563090 3.773815 2.906149 1.622955 3.354392 5.812148 6.000680 4.394241 5.856506 4.047990 5.008757 4.583751 1.765473 1.775181 0.000000 2.651180 6.054354 4.320737 2.794307 5.125817 5.236414 6.611949 2.613512 6.692427 2.188806 4.838774 7.227817 4.974398 3.711640 5.365023 3.464305 1.099922 3.017795 5.147842 5.176783 6.902299 7.257092 1.746930 3.238520 7.403657 6.965580 4.459968 4.960960 5.891654 7.365573 8.283373 3.684154 4.103582 4.543670 5.815403 6.201958 3.685337 3.870000 4.318534 0.000000 2.705478 7.196875 4.847827 3.519464 6.030617 5.487007 7.375270 3.979127 6.932700 2.197229 5.055616 7.789767 6.090392 4.968905 5.789052 2.723075 1.093659 3.701203 6.210536 5.061580 7.532512 8.194041 3.353329 4.718155 7.522937 7.049132 4.775277 4.787422 6.146828 8.043336 8.791749 4.656934 5.543326 5.005928 6.503229 6.430509 2.432795 3.210279 3.687268 1.762601 0.000000 3.380050 6.882254 4.281432 2.838721 5.353548 4.658147 6.734397 3.397752 6.196478 2.198357 5.006338 6.972589 5.694032 4.761242 4.535053 2.796775 1.093340 2.497765 5.248477 4.389712 7.137564 7.498755 2.976983 3.783560 6.678892 6.577084 4.998714 4.892389 6.072137 7.008413 8.036095 4.835502 5.382050 3.587506 5.195663 5.141814 3.022588 2.726607 3.848984 1.772778 1.762500 0.000000 0.972407 5.841777 4.008378 3.274580 5.135868 5.032649 6.257761 3.725435 6.158089 2.014116 3.500061 6.926848 4.927590 3.956793 5.925672 2.607831 2.606138 4.101894 5.737416 4.691404 6.075968 7.099958 3.465054 4.794547 6.963441 5.946020 2.886865 3.268472 4.468424 7.482763 7.782766 3.168971 4.647435 5.529745 6.559486 6.700441 2.563477 3.651056 2.842829 2.927740 2.483479 3.628378 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6582723 0.4438149 0.3294753</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13226 0.85953 0.93522 0.92493 1.15422 1.19692 1.12098 0.36425 0.44539 0.34048 1.13244 0.85922 0.97323 0.83859 1.22913 1.21102 0.96846 0.32571 0.30161 0.32926 1.17436 0.81384 0.71534 0.58337 0.84714 0.85658 0.86613 -0.01260 -0.04550 -0.14662 1.17432 0.81388 0.71544 0.63190 0.85158 0.88174 0.88315 -0.01299 0.03809 0.06511 1.17427 0.81390 0.71813 0.62508 0.87982 0.87122 0.89467 0.01707 0.04614 0.19258 1.17434 0.81397 0.71880 0.61570 0.88509 0.86671 0.85994 0.07176 0.08858 0.03426 1.17425 0.81417 0.71935 0.64408 0.87468 0.88583 0.91179 0.15128 0.10261 0.20890 1.17425 0.81412 0.71968 0.65764 0.92205 0.85819 0.89124 0.18003 0.06443 0.18070 1.17427 0.81416 0.72018 0.65096 0.85995 0.89857 0.90838 0.05014 0.15635 0.19755 1.17450 0.81388 0.74859 0.45231 0.90266 0.80718 0.78867 0.06822 -0.00239 -0.02907 1.17417 0.81412 0.71683 0.76404 0.93601 0.93301 0.86586 0.22017 0.26613 0.15919 1.17426 0.81422 0.72085 0.62437 0.89371 0.86518 0.90994 0.15516 0.07073 0.20070 1.17460 0.81372 0.79315 0.34045 0.90943 0.89942 0.66566 0.04383 0.08457 0.14295 1.17421 0.81409 0.72252 0.65475 0.88054 0.90933 0.91266 0.11754 0.17588 0.20054 1.17421 0.81424 0.72352 0.70301 0.92127 0.92133 0.88238 0.23386 0.25370 0.15104 1.17421 0.81417 0.72438 0.70354 0.92906 0.88557 0.91748 0.22304 0.15596 0.24430 1.17422 0.81417 0.72591 0.69519 0.88419 0.93223 0.90900 0.17787 0.24538 0.19907 0.51288 0.32388 0.50847 0.24695 0.51877 0.25173 0.51361 0.27695 0.51159 0.25810 0.51437 0.28634 0.51691 0.27442 0.51597 0.29523 0.51698 0.26452 0.50905 0.21937 0.52065 0.28142 0.51856 0.25649 0.51658 0.28517 0.51546 0.27878 0.49812 0.23220 0.50914 0.25712 0.51817 0.27063 0.51680 0.25621 0.51502 0.26032 0.51614 0.27460 0.51432 0.26283 0.51355 0.25598 0.51363 0.25495 0.51582 0.27255 0.51441 0.26629 0.49640 0.16614</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.6197 3.5493 -0.8198</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1353</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.1631 -116.0255 -103.5105</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.6926 4.0377 2.8972</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7366 -9.1258 3.3892 -6.6926 4.0377 2.8972</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.1989 5.9174 7.2278 23.5514 9.0245 14.9224 1.8881 -11.5610 -8.0127 -3.7455</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2588.9605 -1780.9013 -671.5623 -0.2590 74.6351 -68.3654 27.4739 16.2354 9.7254 -792.7239 -525.3993 -392.2998 10.9533 9.8492 9.0219</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="2.778783"
                                 y3="-0.674143"
                                 z3="1.138627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.965093"
                                 y3="-2.863014"
                                 z3="0.457928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.242708"
                                 y3="0.348891"
                                 z3="0.214077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.118523"
                                 y3="-0.021451"
                                 z3="-0.541667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.377822"
                                 y3="-0.61559"
                                 z3="-0.34356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.675816"
                                 y3="1.847292"
                                 z3="-0.093721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.8240"
                                 y3="-0.247014"
                                 z3="0.067126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.163921"
                                 y3="-1.527185"
                                 z3="-0.991893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.101369"
                                 y3="2.14019"
                                 z3="0.45704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.4905"
                                 y3="0.380585"
                                 z3="0.119094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.157526"
                                 y3="0.153821"
                                 z3="1.766764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.165219"
                                 y3="1.232251"
                                 z3="-0.193692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.072518"
                                 y3="-2.070959"
                                 z3="0.048123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.382798"
                                 y3="-2.487651"
                                 z3="-0.080219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.595319"
                                 y3="2.269154"
                                 z3="-1.586793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.531953"
                                 y3="1.767635"
                                 z3="0.803414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.619761"
                                 y3="0.356221"
                                 z3="-0.948694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.104142"
                                 y3="0.564207"
                                 z3="-1.479457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.312958"
                                 y3="-0.57709"
                                 z3="-1.455959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.019997"
                                 y3="2.503248"
                                 z3="0.46506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.965005"
                                 y3="-0.476235"
                                 z3="1.140988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.521444"
                                 y3="-0.918366"
                                 z3="-0.466033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.209043"
                                 y3="-1.873077"
                                 z3="-1.035629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.759927"
                                 y3="-1.609867"
                                 z3="-2.020019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.341909"
                                 y3="3.208038"
                                 z3="0.284361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.11971"
                                 y3="1.984487"
                                 z3="1.553701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.656131"
                                 y3="-0.534108"
                                 z3="2.043469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.032675"
                                 y3="1.110997"
                                 z3="2.285199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.104585"
                                 y3="-0.24005"
                                 z3="2.175739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.216537"
                                 y3="1.428571"
                                 z3="-1.283262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.168288"
                                 y3="1.462672"
                                 z3="0.214296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.837659"
                                 y3="-2.499172"
                                 z3="0.929106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.420507"
                                 y3="-3.529219"
                                 z3="-0.450799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.444674"
                                 y3="2.422116"
                                 z3="-1.927751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.063793"
                                 y3="1.532652"
                                 z3="-2.265056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.125625"
                                 y3="3.229208"
                                 z3="-1.730747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.564849"
                                 y3="1.981736"
                                 z3="1.143021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.245228"
                                 y3="2.571654"
                                 z3="0.101899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.874021"
                                 y3="1.811175"
                                 z3="1.683112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.686173"
                                 y3="-0.61793"
                                 z3="-1.459902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.599377"
                                 y3="0.555457"
                                 z3="-0.472274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.457652"
                                 y3="1.13855"
                                 z3="-1.713387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.660448"
                                 y3="-0.480886"
                                 z3="1.548572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h10-11,13,17H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,11,12,9,7,14,8,6,5,13,4,10,3,2,1/E:(2,3)/CRV:12.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6;s1s4;s3;s7s9;s2s5;s8s13;s6;s10;s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.268669 0.000000 3.321265 3.652726 0.000000 2.450686 4.310726 1.600391 0.000000 4.413352 2.457272 1.590493 2.573711 0.000000 4.450908 4.914625 1.589821 2.629165 2.573135 0.000000 5.720292 2.780990 2.653256 3.995622 1.547883 3.004444 0.000000 2.806168 3.698263 2.636784 1.572260 2.777013 3.946954 4.320170 0.000000 5.674586 5.005060 2.592760 4.004724 2.959527 1.556062 2.524474 5.119684 0.000000 1.494994 5.521599 2.735041 1.574979 4.021235 3.496009 5.351681 2.575595 4.929065 0.000000 3.114802 3.752552 1.567210 2.643459 2.556283 2.568633 3.187401 3.490299 3.072388 3.127024 0.000000 6.382835 4.316956 3.080207 4.476974 2.575221 2.566203 1.540351 5.195485 1.542589 5.728030 3.748682 0.000000 4.239435 1.261738 2.563552 3.057612 1.537766 3.940835 2.528799 2.525664 4.354253 4.325528 2.956447 3.917789 0.000000 3.242706 2.437846 2.919561 2.614645 2.583360 4.462352 3.914808 1.537464 5.279834 3.564956 3.268129 5.141885 1.519226 0.000000 5.241706 5.691776 2.656102 3.045721 3.237235 1.553612 3.746140 4.226231 2.542060 3.999878 3.989066 3.101658 4.662322 5.084651 0.000000 2.477009 6.464185 3.171576 2.647235 4.720345 3.331814 5.769503 3.993805 4.661164 1.547229 3.281118 5.808496 5.319537 4.848415 3.967927 0.000000 2.475037 6.597928 4.033702 2.562128 5.127031 4.626690 6.551171 3.095196 6.155483 1.554348 4.656455 6.882835 5.376088 4.395428 4.672621 2.499059 0.000000 3.345490 4.991944 2.174493 1.105736 2.973605 2.595153 4.298871 2.148305 4.063132 2.123928 3.506875 4.508538 3.743720 3.433954 2.409675 2.949302 2.579401 0.000000 4.845992 3.051834 2.189040 2.656457 1.114953 2.852941 2.170711 2.693133 3.415372 4.226609 3.500742 2.880609 2.133475 2.901464 2.938236 5.038437 5.045801 2.673103 0.000000 4.261503 5.721660 2.184779 2.931614 3.512110 1.107551 3.976256 4.435726 2.152224 3.275480 2.691794 3.492132 4.721312 5.033689 2.154882 2.639230 4.423429 2.952354 3.867243 0.000000 5.747197 2.676398 2.991806 4.439972 2.177717 3.487646 1.107071 4.764631 2.838897 5.616132 2.944572 2.177242 2.705366 4.092057 4.537991 5.946887 6.958369 4.950475 3.079540 4.271350 0.000000 6.505955 2.656612 3.580308 4.726465 2.168361 3.985610 1.105170 4.753928 3.496204 6.178440 4.177430 2.196867 2.755008 4.225473 4.469742 6.743124 7.270100 4.961965 2.444143 5.011605 1.757163 0.000000 2.547437 4.542477 3.536946 2.204938 3.863397 4.801120 5.402932 1.101741 6.075691 2.547861 4.190748 6.263754 3.461548 2.150740 5.032525 4.091593 2.639593 2.712589 3.776341 5.118223 5.784427 5.837328 0.000000 3.863730 3.890544 3.135792 2.199360 2.892936 4.209980 4.365556 1.107741 5.327830 3.395966 4.276920 5.178792 2.801369 2.162303 4.131729 4.745458 3.632064 2.266559 2.383620 4.862184 5.015198 4.606863 1.771508 0.000000 6.482484 6.085210 3.547719 4.804842 3.992978 2.184134 3.495280 6.028433 1.108141 5.601248 4.036990 2.193195 5.434608 6.324383 2.726407 5.108690 6.722708 4.687874 4.291229 2.471433 3.833527 4.356789 6.947753 6.176064 0.000000 5.588904 4.972212 2.827173 4.347471 3.303089 2.194915 2.772278 5.440048 1.107811 5.087695 2.692008 2.170790 4.450845 5.378872 3.502500 4.716771 6.469526 4.648706 4.033681 2.456135 2.634390 3.804043 6.350082 5.829509 1.776984 0.000000 2.311709 3.848189 2.221322 2.675733 3.137118 3.465938 4.012439 3.233802 4.156011 2.811546 1.100840 4.767350 3.054757 2.898464 4.754283 3.217835 4.304512 3.717258 4.015613 3.481604 3.732351 4.888496 3.699354 4.204755 5.107480 3.780012 0.000000 3.470225 4.808613 2.224003 3.233060 3.446880 2.589083 3.863241 4.356496 2.992583 3.356548 1.105051 4.047979 4.043613 4.320655 4.089991 2.978801 4.888245 3.952171 4.319332 2.291599 3.579750 4.931466 4.966807 5.144599 3.746943 2.435331 1.775810 0.000000 4.042844 3.251351 2.222117 3.517711 2.561748 3.113084 2.720787 4.103258 3.100492 4.188032 1.104227 3.468153 2.807134 3.514735 4.551055 4.374756 5.695355 4.345775 3.653251 3.422980 2.141881 3.644212 4.894874 4.791366 4.122813 2.523089 1.789996 1.769370 0.000000 6.799325 4.797453 3.500199 4.630904 2.905599 2.836476 2.187514 5.292429 2.186012 5.969518 4.503909 1.108304 4.314639 5.453377 2.769385 6.124893 6.927975 4.410655 2.770580 3.832325 3.093306 2.503786 6.356030 5.058378 2.527631 3.091994 5.469625 4.836543 4.382844 0.000000 7.326811 4.860553 4.080525 5.542965 3.523786 3.527062 2.179861 6.231098 2.188632 6.746809 4.495493 1.107111 4.700846 6.033587 4.081720 6.733000 7.951760 5.610218 3.886295 4.322894 2.462927 2.559413 7.304785 6.222537 2.527226 2.502592 5.532451 4.696850 4.016565 1.774732 0.000000 2.672563 2.865276 3.128885 2.895023 3.174259 4.714715 4.384401 2.177485 5.512206 3.417749 2.954731 5.586343 2.146689 1.107144 5.578540 4.592611 4.406756 3.905954 3.742738 5.090001 4.312472 4.842225 2.476465 3.081273 6.564876 5.407342 2.266326 3.939582 3.229556 6.062857 6.423913 0.000000 4.029789 2.638314 3.990194 3.577698 3.425599 5.498755 4.644130 2.203086 6.271063 4.460518 4.337798 5.966166 2.145826 1.106171 5.995291 5.838486 5.057645 4.275702 3.567956 6.114725 4.828684 4.728189 2.506730 2.502313 7.318609 6.393097 3.904815 5.400713 4.476967 6.204899 6.813103 1.771765 0.000000 4.943437 6.279414 3.059115 2.889000 3.880569 2.224767 4.667764 4.121909 3.499864 3.541586 4.376900 4.177806 5.137477 5.246239 1.105095 3.499192 3.912500 2.021805 3.508147 2.431559 5.426188 5.387535 4.728378 4.045342 3.643646 4.346043 4.955256 4.431448 5.130883 3.847982 5.175743 5.703959 6.131914 0.000000 5.587521 5.248701 2.867328 3.185562 2.899259 2.228053 3.421200 3.993276 2.975815 4.432203 4.356382 2.965937 4.282158 4.798851 1.105416 4.732876 5.005245 2.500998 2.273265 3.093573 4.387639 3.909479 4.880771 3.641624 3.307571 3.987734 5.078682 4.699453 4.781714 2.368345 3.973660 5.483958 5.578281 1.783366 0.000000 6.222047 6.527647 3.585821 4.125155 4.095164 2.189035 4.266257 5.330217 2.631435 4.961142 4.756870 3.241962 5.590972 6.138572 1.106188 4.683594 5.602174 3.483855 3.820800 2.580899 5.035921 4.953971 6.134861 5.201504 2.353817 3.650361 5.619778 4.685756 5.224637 2.795434 4.020154 6.613898 7.050187 1.776527 1.779779 0.000000 2.769768 7.383848 4.245776 3.582659 5.778064 4.419372 6.851443 4.757609 5.709791 2.183195 4.193615 6.902344 6.255262 5.621138 4.984124 1.108172 2.649640 3.865471 6.090591 3.646585 6.977150 7.824015 4.630800 5.547254 6.093513 5.699375 3.949799 3.813005 5.273183 7.223575 7.805983 5.249940 6.542001 4.399895 5.765500 5.640504 0.000000 3.448867 6.883980 3.338126 2.899627 4.845973 3.015869 5.800273 4.377909 4.382373 2.204821 3.793536 5.581605 5.706503 5.394291 3.318418 1.104890 2.810913 2.798680 5.000220 2.255708 6.125019 6.764414 4.588127 4.918717 4.634663 4.637368 3.992577 3.434488 4.840221 5.749451 6.509659 5.327176 6.391849 2.717322 4.199002 3.892766 1.781386 0.000000 2.700346 6.171541 2.962580 2.979755 4.535535 3.108072 5.377635 4.336421 4.173156 2.207439 2.623167 5.408465 5.140646 4.879856 4.123065 1.099381 3.477198 3.485611 5.070938 2.323794 5.379807 6.417186 4.591025 5.163130 4.656372 3.999585 2.667108 2.059931 3.649973 5.904197 6.228031 4.496851 5.931787 3.931236 4.929134 4.760581 1.783168 1.793420 0.000000 2.752975 6.376150 4.378704 2.791374 5.185584 5.193334 6.697145 2.721679 6.691602 2.218084 5.077499 7.208886 5.199093 4.038771 5.165514 3.485074 1.102141 2.839844 4.999300 5.185371 7.143030 7.282018 1.984267 3.140157 7.349711 7.040075 4.632687 5.510265 6.025947 7.201859 8.296047 4.166589 4.489818 4.468566 5.275931 6.166623 3.680787 3.832622 4.366117 0.000000 2.724240 7.459456 4.894848 3.529020 6.092194 5.444245 7.486083 4.050896 6.948022 2.197194 5.272830 7.799014 6.272102 5.214763 5.582453 2.714958 1.107393 3.637467 6.099673 5.063912 7.803005 8.253480 3.453815 4.671779 7.469280 7.161902 4.802635 5.363493 6.338769 7.906234 8.841175 5.044319 5.843628 4.781672 6.020006 6.442698 2.390335 3.152260 3.694602 1.784989 0.000000 3.446840 7.080487 4.246333 2.861828 5.323086 4.495686 6.674516 3.589973 6.051178 2.206328 5.113771 6.795637 5.824629 5.027057 4.209616 2.754442 1.105926 2.433846 5.076260 4.292494 7.211485 7.382045 3.329906 3.863359 6.473692 6.518930 4.975969 5.264971 6.151410 6.694320 7.872482 5.203860 5.710206 3.282002 4.571993 5.037617 2.980188 2.611326 3.807429 1.789329 1.784347 0.000000 0.991330 6.205703 4.207616 3.322884 5.383537 5.188518 6.655632 3.712324 6.423396 2.038214 3.876517 7.249831 5.213506 4.174093 5.958589 2.623853 2.634149 4.098277 5.811301 4.830314 6.637979 7.471920 3.274579 4.735236 7.157840 6.283973 3.045271 4.029571 4.812159 7.678426 8.175989 3.524962 4.877195 5.554588 6.396604 6.886598 2.497622 3.662473 2.909117 3.011703 2.457522 3.647475 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6403899 0.4279109 0.3150539</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= 219 219 219 219 219 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="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= 11935 NPrTT= 59088 LenC2= 11330 LenP2D= 37563.</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= 222 RedAO= T EigKep= 8.98D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 218 218 218 218 218 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">-736.146763326846</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.322052518483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175289191638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.566474849441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244422330958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.581230141328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014755291887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.618876102091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037645960763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621092499329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002216397238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621152540374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060041045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621165794555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013254181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621182311546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016516991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621183019848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000708302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621182861416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000158433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621183188845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621183216553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621183216934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621183216962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621183216941</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">-736.621183217</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.335516425744e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.563988916753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.669376697415e+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=312081705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169152 IEndB=      169152 NGot=   939524096 MDV=   632987064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987064 LenY=   632937339</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.42408328e+00 1.39641606e+00 -3.22535025e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006410384 -0.022471988 0.010361222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051771765 -0.049120218 0.021984974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003996267 0.005404379 -0.001457886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006238708 0.008240604 -0.013923468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005388233 0.002272192 -0.000713453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003565724 0.007940628 0.003000636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008016680 -0.005158888 -0.001184812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008736962 -0.004527241 -0.006450264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000728271 0.006401713 0.005332818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006257091 0.009280682 -0.008132566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002190419 -0.008584502 0.010520047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006742750 0.001795490 -0.000129768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044088634 0.035348935 -0.021369975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010212798 -0.006221601 0.006008520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000907148 0.000644449 -0.003139051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006855822 0.007192282 0.003877327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001488626 -0.003344185 -0.005648264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003236839 -0.009919673 0.011989370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001007665 -0.001555860 0.003752642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004471296 -0.003712779 -0.002936758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000735650 -0.000056896 -0.002654718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001943415 0.000800643 0.000531027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007913493 0.000368446 0.000275154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393334 -0.001286144 0.000155294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000508349 0.001864375 -0.000863144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000613924 -0.000929142 0.000393156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001975068 0.002411523 0.001368435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004325792 -0.000677899 0.002305137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004099578 0.001727092 0.001771356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227269 -0.000350738 -0.000938703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552604 0.000394224 0.000362147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002443943 0.000161869 -0.006326511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003624164 -0.000186928 -0.000478183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171340 0.003668496 -0.004229196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003110935 -0.002557845 -0.003846883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001624856 0.006785909 -0.000036252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009281509 -0.000832378 0.001690133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173714 0.004846187 -0.004914345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005182287 0.002654274 -0.003286012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002377239 -0.000002423 -0.000480468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005728905 0.002726182 0.006539912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452453 0.005516227 -0.006261190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013890145 0.003050527 0.007182563</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051771765</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009902460</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639019004362</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639030665894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011661532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639030597520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000068374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639030792132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639030813103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639030822333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639030822531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639030822561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-736.639030823</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.327279979169e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.518103298897e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646941725129e+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=312081705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169152 IEndB=      169152 NGot=   939524096 MDV=   632987064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987064 LenY=   632937339</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.759302 -18.738616 -9.970126 -9.966698 -9.917579 -9.904478 -9.900294 -9.899369 -9.892995 -9.891471 -9.891343 -9.887593 -9.884791 -9.883854 -9.882828 -9.879745 -9.869247 -0.933914 -0.925957 -0.771306 -0.729954 -0.709268 -0.684916 -0.672770 -0.637542 -0.633174 -0.621862 -0.586484 -0.554711 -0.541031 -0.536171 -0.494336 -0.472184 -0.450197 -0.440349 -0.424372 -0.417759 -0.413958 -0.395666 -0.384781 -0.382102 -0.377061 -0.370631 -0.364882 -0.358054 -0.356030 -0.351451 -0.344054 -0.333152 -0.330467 -0.324106 -0.318636 -0.310913 -0.304378 -0.301463 -0.295528 -0.293177 -0.287186 -0.284763 -0.279532 -0.265006 -0.257043 -0.247736 -0.242382 -0.218208 -0.181300 -0.049891 0.031540 0.071062 0.074576 0.081772 0.086811 0.093572 0.098525 0.106957 0.110379 0.112946 0.119251 0.125365 0.127406 0.129276 0.132974 0.142702 0.146014 0.149550 0.156460 0.162055 0.166124 0.169833 0.175481 0.178756 0.183957 0.185264 0.190509 0.194917 0.196449 0.199628 0.209819 0.216890 0.217477 0.219214 0.223674 0.230483 0.236732 0.244540 0.256106 0.261666 0.276269 0.281043 0.284972 0.292338 0.300957 0.310146 0.312013 0.315728 0.320490 0.328729 0.334093 0.343427 0.352054 0.362268 0.367925 0.376097 0.385715 0.388425 0.402629 0.414414 0.418821 0.425935 0.434153 0.442000 0.448831 0.461754 0.468280 0.475451 0.484469 0.493799 0.505350 0.510629 0.521900 0.535037 0.545662 0.548592 0.549843 0.566733 0.585945 0.591412 0.606706 0.614317 0.623377 0.631060 0.687119 0.695444 0.733241 0.777334 0.792972 0.811503 0.833707 0.850449 0.878963 0.883894 0.893730 0.917200 0.923569 0.929981 0.939664 0.957144 0.962174 0.976904 0.995783 1.009196 1.016094 1.037789 1.040748 1.055332 1.068969 1.098740 1.110303 1.122014 1.134757 1.140795 1.148529 1.154112 1.162870 1.186585 1.190511 1.198807 1.207737 1.213933 1.237120 1.244737 1.276735 1.303682 1.317342 1.325325 1.355281 1.375642 1.384552 1.453671 1.466898 1.497723 1.552418 1.621572 1.730087 1.740989 22.424270 22.518637 22.555673 22.597303 22.618050 22.637484 22.646832 22.653676 22.667507 22.686998 22.700004 22.710168 22.731003 22.738649 22.766910 41.527865 41.570340</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5766.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T23:32:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </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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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.478804 -0.205944 0.361949 -0.076579 -0.237999 -0.132090 -0.477262 -0.449912 -0.438335 0.230081 -0.873818 -0.404913 0.144828 -0.539757 -0.796285 -0.760148 -0.732859 0.206146 0.228287 0.228799 0.213772 0.227293 0.218276 0.199863 0.191518 0.217061 0.275171 0.205304 0.230641 0.202767 0.201010 0.270295 0.233096 0.207082 0.226253 0.224652 0.198115 0.214907 0.255332 0.240152 0.205024 0.213310 0.333722</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.45895014e+00 1.47312924e+00 -5.07536139e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7083 3.7443 -1.2900</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4254</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.6893 -115.4380 -104.4696</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5347 3.5390 4.0238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.5096 -8.2390 2.7294 -6.5347 3.5390 4.0238</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.8578 6.0656 0.5218 24.5014 16.0517 10.2001 -0.3536 -9.5040 -12.1543 -5.0337</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2646.3664 -1839.4241 -674.9903 -22.8930 91.9304 -93.2347 62.3249 21.1987 37.3649 -831.8531 -554.3577 -406.3181 26.6126 18.9959 2.3822</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">-736.6390308</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.398E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.228E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0962854,-6.1255197,2.0292344,-4.8583984,2.6311663,2.9915845</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H26O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4589501 1.4731292 -0.5075361</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="2.77878329"
                        y3="-0.67414345"
                        z3="1.13862743">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008718 0.000022632 0.000002255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000022729 -0.000013153 0.000005910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000046761 -0.000006228 -0.000000006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000026247 0.000013397 -0.000001011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000040865 -0.000001808 0.000027086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024260 0.000008472 0.000027708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013921 0.000007448 -0.000000554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001054 -0.000009383 -0.000012144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000469 0.000001457 -0.000006652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001275 -0.000027366 0.000014954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000019850 -0.000008092 -0.000042201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002732 0.000010734 0.000015366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008894 0.000019361 -0.000026343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012562 -0.000001268 0.000017021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003782 0.000019444 -0.000029437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005020 0.000001589 -0.000004576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016841 0.000013582 -0.000005008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002007 -0.000004383 0.000009252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006958 -0.000012720 -0.000006154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010425 -0.000009613 -0.000007302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002235 0.000007314 0.000003093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001112 0.000000946 -0.000004113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003915 -0.000007099 0.000011491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003047 -0.000004958 0.000007050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002712 0.000003053 -0.000005597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007194 0.000006148 -0.000004580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007834 0.000000796 0.000010605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007576 0.000014634 0.000006917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002940 0.000007949 -0.000000712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012964 0.000002274 -0.000007734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001544 -0.000004737 -0.000014628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000970 0.000006097 -0.000000123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001473 -0.000003971 0.000002261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009575 -0.000003217 0.000013047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002054 0.000001558 -0.000006147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005294 -0.000012797 -0.000017000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002652 -0.000000622 0.000002677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003120 -0.000004019 0.000000254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000008788 -0.000007382 0.000000190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000005354 -0.000005142 0.000007925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001174 -0.000003061 0.000008211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000002794 -0.000013630 0.000006575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000007232 -0.000004236 0.000002171</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.96509317"
                        y3="-2.8630139"
                        z3="0.457928"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.24270772"
                        y3="0.3488909"
                        z3="0.21407661"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.11852286"
                        y3="-0.02145103"
                        z3="-0.54166669"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.37782248"
                        y3="-0.61558989"
                        z3="-0.34356013"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67581601"
                        y3="1.84729238"
                        z3="-0.09372131"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.82399993"
                        y3="-0.24701385"
                        z3="0.06712574"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16392084"
                        y3="-1.52718543"
                        z3="-0.99189265"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.10136926"
                        y3="2.14019002"
                        z3="0.45703963"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.49049975"
                        y3="0.38058521"
                        z3="0.11909402"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.15752585"
                        y3="0.15382078"
                        z3="1.76676412"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16521901"
                        y3="1.23225147"
                        z3="-0.19369216"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.07251761"
                        y3="-2.07095858"
                        z3="0.04812265"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.38279833"
                        y3="-2.48765126"
                        z3="-0.08021868"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.59531922"
                        y3="2.26915396"
                        z3="-1.58679332"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.53195343"
                        y3="1.76763461"
                        z3="0.80341383"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.61976118"
                        y3="0.35622094"
                        z3="-0.94869425"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.1041417"
                        y3="0.56420651"
                        z3="-1.47945681"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.31295802"
                        y3="-0.57709046"
                        z3="-1.45595865"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.01999702"
                        y3="2.5032476"
                        z3="0.46506019"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.96500493"
                        y3="-0.47623543"
                        z3="1.14098819"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.52144424"
                        y3="-0.91836645"
                        z3="-0.46603342"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.20904304"
                        y3="-1.87307678"
                        z3="-1.03562922"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.75992729"
                        y3="-1.60986732"
                        z3="-2.020019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.34190902"
                        y3="3.2080379"
                        z3="0.28436098"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.11971045"
                        y3="1.98448743"
                        z3="1.55370054"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.65613097"
                        y3="-0.5341075"
                        z3="2.04346859"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.03267506"
                        y3="1.11099695"
                        z3="2.28519908"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.10458543"
                        y3="-0.24005031"
                        z3="2.17573855"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.21653679"
                        y3="1.42857099"
                        z3="-1.28326192"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.16828778"
                        y3="1.46267161"
                        z3="0.21429598"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.83765853"
                        y3="-2.49917211"
                        z3="0.92910643"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.42050731"
                        y3="-3.5292193"
                        z3="-0.45079854"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.44467383"
                        y3="2.42211613"
                        z3="-1.92775142"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.06379278"
                        y3="1.53265155"
                        z3="-2.26505607"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.12562529"
                        y3="3.22920844"
                        z3="-1.73074743"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.56484898"
                        y3="1.98173633"
                        z3="1.14302137"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.24522788"
                        y3="2.57165393"
                        z3="0.10189939"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.87402133"
                        y3="1.81117532"
                        z3="1.68311186"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.68617326"
                        y3="-0.61793011"
                        z3="-1.45990154"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.59937719"
                        y3="0.55545672"
                        z3="-0.4722743"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.4576524"
                        y3="1.13855004"
                        z3="-1.71338695"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.66044754"
                        y3="-0.48088555"
                        z3="1.54857224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h10-11,13,17H,5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,11,12,9,7,14,8,6,5,13,4,10,3,2,1/E:(2,3)/CRV:12.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6;s1s4;s3;s7s9;s2s5;s8s13;s6;s10;s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286232</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H26O2)]</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="2.77878"
                        y3="-0.67414"
                        z3="1.13863"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.96509"
                        y3="-2.86301"
                        z3="0.45793"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.24271"
                        y3="0.34889"
                        z3="0.21408"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.11852"
                        y3="-0.02145"
                        z3="-0.54167"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.37782"
                        y3="-0.61559"
                        z3="-0.34356"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67582"
                        y3="1.84729"
                        z3="-0.09372"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.8240"
                        y3="-0.24701"
                        z3="0.06713"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16392"
                        y3="-1.52719"
                        z3="-0.99189"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.10137"
                        y3="2.14019"
                        z3="0.45704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4905"
                        y3="0.38059"
                        z3="0.11909"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.15753"
                        y3="0.15382"
                        z3="1.76676"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16522"
                        y3="1.23225"
                        z3="-0.19369"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.07252"
                        y3="-2.07096"
                        z3="0.04812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.3828"
                        y3="-2.48765"
                        z3="-0.08022"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.59532"
                        y3="2.26915"
                        z3="-1.58679"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.53195"
                        y3="1.76764"
                        z3="0.80341"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.61976"
                        y3="0.35622"
                        z3="-0.94869"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.10414"
                        y3="0.56421"
                        z3="-1.47946"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.31296"
                        y3="-0.57709"
                        z3="-1.45596"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.0200"
                        y3="2.50325"
                        z3="0.46506"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.96501"
                        y3="-0.47624"
                        z3="1.14099"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.52144"
                        y3="-0.91837"
                        z3="-0.46603"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.20904"
                        y3="-1.87308"
                        z3="-1.03563"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.75993"
                        y3="-1.60987"
                        z3="-2.02002"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.34191"
                        y3="3.20804"
                        z3="0.28436"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.11971"
                        y3="1.98449"
                        z3="1.5537"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.65613"
                        y3="-0.53411"
                        z3="2.04347"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.03268"
                        y3="1.1110"
                        z3="2.2852"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.10459"
                        y3="-0.24005"
                        z3="2.17574"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.21654"
                        y3="1.42857"
                        z3="-1.28326"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.16829"
                        y3="1.46267"
                        z3="0.2143"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.83766"
                        y3="-2.49917"
                        z3="0.92911"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.42051"
                        y3="-3.52922"
                        z3="-0.4508"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.44467"
                        y3="2.42212"
                        z3="-1.92775"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.06379"
                        y3="1.53265"
                        z3="-2.26506"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.12563"
                        y3="3.22921"
                        z3="-1.73075"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.56485"
                        y3="1.98174"
                        z3="1.14302"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.24523"
                        y3="2.57165"
                        z3="0.1019"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.87402"
                        y3="1.81118"
                        z3="1.68311"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.68617"
                        y3="-0.61793"
                        z3="-1.4599"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.59938"
                        y3="0.55546"
                        z3="-0.47227"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.45765"
                        y3="1.13855"
                        z3="-1.71339"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.66045"
                        y3="-0.48089"
                        z3="1.54857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
               </bondArray>
               <formula concise="C15H26O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h10-11,13,17H,5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,11,12,9,7,14,8,6,5,13,4,10,3,2,1/E:(2,3)/CRV:12.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6;s1s4;s3;s7s9;s2s5;s8s13;s6;s10;s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/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-29061.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=000286232-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286232</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 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 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">0.000322 0.000096 0.102590 0.022276</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">-2.635929e-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">1401.7945865356</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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="2.778783"
                                 y3="-0.674143"
                                 z3="1.138627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.965093"
                                 y3="-2.863014"
                                 z3="0.457928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.242708"
                                 y3="0.348891"
                                 z3="0.214077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.118523"
                                 y3="-0.021451"
                                 z3="-0.541667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.377822"
                                 y3="-0.61559"
                                 z3="-0.34356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.675816"
                                 y3="1.847292"
                                 z3="-0.093721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.8240"
                                 y3="-0.247014"
                                 z3="0.067126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.163921"
                                 y3="-1.527185"
                                 z3="-0.991893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.101369"
                                 y3="2.14019"
                                 z3="0.45704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.4905"
                                 y3="0.380585"
                                 z3="0.119094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.157526"
                                 y3="0.153821"
                                 z3="1.766764">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.165219"
                                 y3="1.232251"
                                 z3="-0.193692">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.072518"
                                 y3="-2.070959"
                                 z3="0.048123">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.382798"
                                 y3="-2.487651"
                                 z3="-0.080219">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.595319"
                                 y3="2.269154"
                                 z3="-1.586793">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.531953"
                                 y3="1.767635"
                                 z3="0.803414">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.619761"
                                 y3="0.356221"
                                 z3="-0.948694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.104142"
                                 y3="0.564207"
                                 z3="-1.479457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.312958"
                                 y3="-0.57709"
                                 z3="-1.455959">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.019997"
                                 y3="2.503248"
                                 z3="0.46506">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.965005"
                                 y3="-0.476235"
                                 z3="1.140988">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.521444"
                                 y3="-0.918366"
                                 z3="-0.466033">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a23"
                                 x3="2.209043"
                                 y3="-1.873077"
                                 z3="-1.035629">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="0.759927"
                                 y3="-1.609867"
                                 z3="-2.020019">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.341909"
                                 y3="3.208038"
                                 z3="0.284361">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.11971"
                                 y3="1.984487"
                                 z3="1.553701">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.656131"
                                 y3="-0.534108"
                                 z3="2.043469">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.032675"
                                 y3="1.110997"
                                 z3="2.285199">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.104585"
                                 y3="-0.24005"
                                 z3="2.175739">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.216537"
                                 y3="1.428571"
                                 z3="-1.283262">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.168288"
                                 y3="1.462672"
                                 z3="0.214296">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
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                                 y3="-2.499172"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.420507"
                                 y3="-3.529219"
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.444674"
                                 y3="2.422116"
                                 z3="-1.927751">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.063793"
                                 y3="1.532652"
                                 z3="-2.265056">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.125625"
                                 y3="3.229208"
                                 z3="-1.730747">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.564849"
                                 y3="1.981736"
                                 z3="1.143021">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.245228"
                                 y3="2.571654"
                                 z3="0.101899">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.874021"
                                 y3="1.811175"
                                 z3="1.683112">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.686173"
                                 y3="-0.61793"
                                 z3="-1.459902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.599377"
                                 y3="0.555457"
                                 z3="-0.472274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.457652"
                                 y3="1.13855"
                                 z3="-1.713387">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.660448"
                                 y3="-0.480886"
                                 z3="1.548572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h10-11,13,17H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,11,12,9,7,14,8,6,5,13,4,10,3,2,1/E:(2,3)/CRV:12.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6;s1s4;s3;s7s9;s2s5;s8s13;s6;s10;s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.799325 4.797453 3.500199 4.630904 2.905599 2.836476 2.187514 5.292429 2.186013 5.969518 4.503909 1.108304 4.314639 5.453377 2.769385 6.124893 6.927975 4.410656 2.770580 3.832325 3.093306 2.503786 6.356030 5.058377 2.527631 3.091995 5.469626 4.836543 4.382844 0.000000 7.326811 4.860554 4.080525 5.542966 3.523787 3.527062 2.179861 6.231099 2.188632 6.746809 4.495493 1.107111 4.700846 6.033587 4.081721 6.733000 7.951760 5.610219 3.886295 4.322894 2.462927 2.559413 7.304785 6.222537 2.527226 2.502592 5.532452 4.696851 4.016565 1.774732 0.000000 2.672563 2.865276 3.128885 2.895023 3.174258 4.714714 4.384401 2.177485 5.512206 3.417748 2.954731 5.586343 2.146689 1.107144 5.578540 4.592611 4.406755 3.905954 3.742738 5.090002 4.312473 4.842225 2.476464 3.081273 6.564876 5.407342 2.266326 3.939582 3.229557 6.062858 6.423914 0.000000 4.029789 2.638314 3.990194 3.577698 3.425598 5.498754 4.644130 2.203086 6.271063 4.460518 4.337798 5.966166 2.145826 1.106172 5.995291 5.838486 5.057645 4.275702 3.567956 6.114725 4.828684 4.728188 2.506730 2.502313 7.318609 6.393096 3.904815 5.400713 4.476968 6.204898 6.813103 1.771765 0.000000 4.943436 6.279414 3.059115 2.889000 3.880568 2.224767 4.667764 4.121908 3.499864 3.541585 4.376899 4.177806 5.137477 5.246238 1.105095 3.499192 3.912499 2.021804 3.508147 2.431559 5.426187 5.387535 4.728378 4.045341 3.643646 4.346043 4.955256 4.431447 5.130883 3.847982 5.175743 5.703959 6.131913 0.000000 5.587521 5.248701 2.867328 3.185563 2.899259 2.228053 3.421200 3.993276 2.975815 4.432204 4.356382 2.965937 4.282159 4.798851 1.105416 4.732876 5.005245 2.500999 2.273265 3.093572 4.387638 3.909478 4.880772 3.641624 3.307571 3.987734 5.078683 4.699453 4.781715 2.368345 3.973660 5.483958 5.578280 1.783366 0.000000 6.222046 6.527647 3.585821 4.125154 4.095163 2.189035 4.266256 5.330216 2.631435 4.961141 4.756869 3.241962 5.590972 6.138571 1.106188 4.683593 5.602174 3.483854 3.820799 2.580898 5.035920 4.953970 6.134860 5.201503 2.353817 3.650361 5.619778 4.685755 5.224637 2.795434 4.020154 6.613897 7.050186 1.776527 1.779779 0.000000 2.769768 7.383848 4.245776 3.582659 5.778064 4.419372 6.851443 4.757609 5.709790 2.183194 4.193615 6.902343 6.255263 5.621137 4.984124 1.108173 2.649639 3.865470 6.090590 3.646585 6.977150 7.824014 4.630800 5.547254 6.093513 5.699375 3.949800 3.813005 5.273182 7.223575 7.805983 5.249939 6.542001 4.399894 5.765500 5.640503 0.000000 3.448867 6.883980 3.338126 2.899627 4.845972 3.015869 5.800273 4.377909 4.382373 2.204821 3.793536 5.581605 5.706504 5.394291 3.318417 1.104890 2.810913 2.798680 5.000220 2.255708 6.125019 6.764414 4.588127 4.918717 4.634663 4.637368 3.992578 3.434488 4.840221 5.749451 6.509659 5.327175 6.391849 2.717321 4.199002 3.892765 1.781386 0.000000 2.700345 6.171541 2.962580 2.979755 4.535534 3.108072 5.377635 4.336420 4.173156 2.207439 2.623167 5.408464 5.140646 4.879855 4.123065 1.099381 3.477197 3.485611 5.070938 2.323794 5.379806 6.417185 4.591024 5.163130 4.656372 3.999584 2.667108 2.059930 3.649972 5.904197 6.228031 4.496850 5.931786 3.931236 4.929133 4.760581 1.783168 1.793421 0.000000 2.752975 6.376149 4.378705 2.791374 5.185583 5.193334 6.697145 2.721678 6.691602 2.218084 5.077499 7.208885 5.199093 4.038771 5.165513 3.485074 1.102141 2.839844 4.999299 5.185371 7.143030 7.282018 1.984267 3.140157 7.349711 7.040075 4.632687 5.510265 6.025947 7.201859 8.296047 4.166589 4.489818 4.468566 5.275931 6.166622 3.680787 3.832622 4.366118 0.000000 2.724239 7.459456 4.894848 3.529020 6.092194 5.444245 7.486083 4.050896 6.948021 2.197193 5.272829 7.799013 6.272102 5.214763 5.582453 2.714958 1.107393 3.637466 6.099672 5.063912 7.803004 8.253480 3.453816 4.671779 7.469279 7.161901 4.802635 5.363492 6.338769 7.906234 8.841175 5.044318 5.843628 4.781672 6.020006 6.442697 2.390334 3.152260 3.694602 1.784990 0.000000 3.446840 7.080486 4.246333 2.861827 5.323086 4.495686 6.674516 3.589972 6.051178 2.206327 5.113771 6.795636 5.824629 5.027057 4.209616 2.754443 1.105926 2.433845 5.076259 4.292494 7.211485 7.382044 3.329907 3.863359 6.473692 6.518929 4.975969 5.264971 6.151410 6.694320 7.872482 5.203860 5.710205 3.282001 4.571993 5.037617 2.980188 2.611326 3.807429 1.789329 1.784347 0.000000 0.991331 6.205703 4.207616 3.322885 5.383537 5.188519 6.655633 3.712324 6.423396 2.038214 3.876517 7.249831 5.213506 4.174093 5.958589 2.623854 2.634149 4.098278 5.811302 4.830314 6.637980 7.471920 3.274579 4.735236 7.157840 6.283973 3.045271 4.029572 4.812160 7.678426 8.175990 3.524962 4.877196 5.554588 6.396604 6.886598 2.497622 3.662473 2.909118 3.011704 2.457522 3.647475 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H26O2</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="-2.727106"
                                 y3="0.788207"
                                 z3="1.058403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.003404"
                                 y3="2.953705"
                                 z3="0.226681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.302743"
                                 y3="-0.278943"
                                 z3="0.214598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.059547"
                                 y3="0.026348"
                                 z3="-0.567844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.432453"
                                 y3="0.650091"
                                 z3="-0.410157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.746305"
                                 y3="-1.792799"
                                 z3="0.017059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.880297"
                                 y3="0.322063"
                                 z3="0.028123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.114094"
                                 y3="1.495054"
                                 z3="-1.126349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.172772"
                                 y3="-2.035312"
                                 z3="0.589516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.430021"
                                 y3="-0.335841"
                                 z3="0.118582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.213482"
                                 y3="0.027839"
                                 z3="1.748893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.231761"
                                 y3="-1.169912"
                                 z3="-0.124072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.116826"
                                 y3="2.127983"
                                 z3="-0.12566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.340981"
                                 y3="2.52445"
                                 z3="-0.28585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.671284"
                                 y3="-2.322552"
                                 z3="-1.441518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.463528"
                                 y3="-1.669756"
                                 z3="0.901824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.557497"
                                 y3="-0.396715"
                                 z3="-0.949634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.039607"
                                 y3="-0.625784"
                                 z3="-1.46058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.369845"
                                 y3="0.530439"
                                 z3="-1.516902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.053843"
                                 y3="-2.411091"
                                 z3="0.621112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.017852"
                                 y3="0.62964"
                                 z3="1.082674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.574242"
                                 y3="0.957583"
                                 z3="-0.551493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.161401"
                                 y3="1.829815"
                                 z3="-1.196473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.708809"
                                 y3="1.505538"
                                 z3="-2.157234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.42068"
                                 y3="-3.111241"
                                 z3="0.495201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.188111"
                                 y3="-1.800226"
                                 z3="1.671988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.605204"
                                 y3="0.728564"
                                 z3="1.973812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.028684"
                                 y3="-0.8904"
                                 z3="2.335258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.157178"
                                 y3="0.456744"
                                 z3="2.12941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.286335"
                                 y3="-1.444523"
                                 z3="-1.196428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.235597"
                                 y3="-1.36333"
                                 z3="0.300896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.797722"
                                 y3="2.606209"
                                 z3="0.719372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.384913"
                                 y3="3.536065"
                                 z3="-0.731182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.36706"
                                 y3="-2.506874"
                                 z3="-1.771824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.136095"
                                 y3="-1.634138"
                                 z3="-2.170888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.208186"
                                 y3="-3.286938"
                                 z3="-1.514636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.495594"
                                 y3="-1.865562"
                                 z3="1.254735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.170231"
                                 y3="-2.520669"
                                 z3="0.260962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.806905"
                                 y3="-1.644842"
                                 z3="1.783223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.629432"
                                 y3="0.537252"
                                 z3="-1.530361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.536628"
                                 y3="-0.567398"
                                 z3="-0.461283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.388842"
                                 y3="-1.231425"
                                 z3="-1.655247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.608209"
                                 y3="0.619317"
                                 z3="1.480149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h10-11,13,17H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,11,12,9,7,14,8,6,5,13,4,10,3,2,1/E:(2,3)/CRV:12.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6;s1s4;s3;s7s9;s2s5;s8s13;s6;s10;s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6403899 0.4279109 0.3150539</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= 11935 NPrTT= 59088 LenC2= 11330 LenP2D= 37563.</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= 222 RedAO= T EigKep= 8.98D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 218 218 218 218 218 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">-736.177382408328</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.345270741012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167888332684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.546492773841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201222032829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-735.662457212694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.884035561147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.533268632822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.870811420128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.638508956717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105240323895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.638723029193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214072476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.638839214914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116185721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.638843878605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004663691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639015177546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171298941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639016147651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000970105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639016064813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639016196637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639016211223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639016212771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639016212821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.639016212854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-736.639016213</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.327280726098e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.518103297167e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646941621809e+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=312082081.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169528 IEndB=      169528 NGot=   402653184 MDV=    96115776</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96115776 LenY=    96066051</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=  24753 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= 402652528 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=311924945.</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= 24753 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= 1.03D-14 1.00D-09 XBig12= 1.60D+02 2.67D+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= 1.03D-14 1.00D-09 XBig12= 3.20D+01 1.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.35D-02 1.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.13D-05 2.52D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.12D-10 1.63D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.96D-14 1.35D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 575 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 159.51 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">179.322 2.055 163.362 1.810 1.755 135.850</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">274.045 13.996 270.938 2.449 11.612 243.938</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">PT4010.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T23:49:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.75931 -18.73862 -9.97013 -9.96669 -9.91759 -9.90447 -9.90030 -9.89937 -9.89300 -9.89147 -9.89134 -9.88760 -9.88479 -9.88385 -9.88283 -9.87974 -9.86925 -0.93392 -0.92596 -0.77131 -0.72995 -0.70927 -0.68492 -0.67277 -0.63754 -0.63317 -0.62186 -0.58648 -0.55471 -0.54103 -0.53617 -0.49434 -0.47218 -0.45020 -0.44035 -0.42437 -0.41776 -0.41396 -0.39566 -0.38478 -0.38210 -0.37706 -0.37063 -0.36488 -0.35805 -0.35603 -0.35145 -0.34405 -0.33315 -0.33047 -0.32411 -0.31864 -0.31091 -0.30438 -0.30146 -0.29553 -0.29318 -0.28719 -0.28476 -0.27953 -0.26501 -0.25705 -0.24774 -0.24238 -0.21821 -0.18130</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.04989 0.03154 0.07106 0.07458 0.08177 0.08681 0.09357 0.09853 0.10696 0.11038 0.11295 0.11925 0.12536 0.12741 0.12928 0.13298 0.14270 0.14601 0.14956 0.15646 0.16205 0.16612 0.16984 0.17548 0.17875 0.18396 0.18526 0.19051 0.19492 0.19645 0.19963 0.20982 0.21689 0.21748 0.21921 0.22367 0.23048 0.23673 0.24454 0.25610 0.26167 0.27627 0.28104 0.28497 0.29234 0.30096 0.31015 0.31201 0.31573 0.32049 0.32873 0.33409 0.34343 0.35206 0.36228 0.36792 0.37609 0.38573 0.38843 0.40263 0.41443 0.41882 0.42593 0.43415 0.44200 0.44883 0.46175 0.46829 0.47546 0.48447 0.49380 0.50536 0.51063 0.52189 0.53504 0.54566 0.54859 0.54985 0.56674 0.58593 0.59143 0.60668 0.61432 0.62336 0.63109 0.68713 0.69543 0.73325 0.77735 0.79294 0.81152 0.83373 0.85046 0.87896 0.88391 0.89374 0.91720 0.92356 0.92997 0.93964 0.95714 0.96219 0.97691 0.99579 1.00919 1.01609 1.03779 1.04076 1.05533 1.06898 1.09873 1.11031 1.12201 1.13476 1.14080 1.14853 1.15412 1.16286 1.18658 1.19051 1.19881 1.20774 1.21393 1.23713 1.24473 1.27674 1.30368 1.31735 1.32533 1.35528 1.37564 1.38454 1.45367 1.46689 1.49772 1.55241 1.62158 1.73010 1.74101 22.42427 22.51864 22.55567 22.59730 22.61805 22.63748 22.64683 22.65368 22.66751 22.68699 22.70000 22.71017 22.73100 22.73865 22.76691 41.52786 41.57034</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 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.478840 -0.205951 0.362390 -0.076625 -0.238269 -0.132268 -0.477343 -0.449931 -0.438203 0.230198 -0.873975 -0.404881 0.144885 -0.539828 -0.796295 -0.760133 -0.732814 0.206150 0.228306 0.228801 0.213776 0.227303 0.218257 0.199883 0.191491 0.217042 0.275176 0.205359 0.230664 0.202754 0.201026 0.270309 0.233122 0.207070 0.226249 0.224669 0.198065 0.214869 0.255319 0.240152 0.205027 0.213307 0.333736</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.145103 -0.205951 0.362390 0.129524 -0.009963 0.096533 -0.036264 -0.031790 -0.029670 0.230198 -0.162775 -0.001101 0.144885 -0.036396 -0.138308 -0.091880 -0.074329</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.44831595e+00 -1.51573945e+00 -4.01168839e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79321917e+02 2.05463834e+00 1.63361652e+02 1.80968243e+00 1.75528882e+00 1.35850327e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.8711 -4.8900 -0.0003 0.0008 0.0008 9.6158 49.6951 67.9035 76.7688</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">49.5131 67.6913 76.5225 128.9669 139.9802 161.4854 187.8321 200.5021 209.1391 243.0941 252.8801 263.5391 273.5057 278.6744 286.4511 290.7571 299.7442 314.1131 344.1644 364.4225 385.0947 399.5122 428.5085 437.9999 459.8283 481.1276 503.6904 529.4168 543.9681 547.2439 600.2010 660.5174 704.0405 740.7656 794.6500 804.8332 815.9560 846.8466 863.2644 880.0746 893.1444 904.3025 922.9302 933.5763 943.8460 955.8351 976.8312 987.4908 1002.0813 1012.5469 1026.1824 1054.9066 1072.7609 1085.7104 1094.1964 1109.5746 1122.2846 1135.6623 1141.0594 1155.5632 1160.2766 1165.1257 1183.5271 1203.0573 1218.1435 1224.7028 1254.0696 1266.8447 1277.8191 1287.9774 1303.3706 1305.1217 1320.3982 1328.5846 1337.2087 1341.9062 1348.6124 1349.3570 1357.4871 1373.1250 1389.3087 1391.8769 1402.7866 1440.5759 1456.9458 1460.9260 1462.3821 1466.8652 1470.8107 1472.6540 1476.6964 1481.1919 1484.9127 1489.8795 1490.5115 1509.6468 1618.0968 2924.4643 2970.8236 2972.7054 2973.7208 2978.8870 2979.8971 2984.7254 2988.9009 2995.6469 2997.1403 2999.8755 3020.6215 3024.0644 3035.6459 3054.0025 3054.6004 3055.3568 3060.7092 3064.9269 3066.3557 3069.4586 3078.0489 3098.5825 3107.6650 3123.6770 3548.8211</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.8949 3.2170 2.6572 2.8397 1.3560 2.7785 1.5744 1.1829 2.1301 1.9366 1.5118 2.0280 2.7861 2.0531 1.1102 2.6327 2.8368 2.6854 2.7639 2.4566 2.2784 3.1512 3.2478 2.2172 3.3810 2.2661 3.1164 3.1619 2.7647 2.5308 2.7353 2.4916 2.9157 4.0559 2.8243 2.3487 2.4148 1.8198 2.0971 2.1523 1.9089 1.9171 1.9264 1.9892 1.7814 1.9730 1.7427 1.5514 1.5032 1.7780 1.6727 1.6882 1.5143 1.8065 1.9630 2.1740 1.6980 2.2872 1.3160 2.2230 2.0545 2.3262 2.3901 1.7292 1.5721 1.8619 1.5194 1.5652 1.2998 1.2804 1.4206 1.5559 1.5490 1.4477 1.4750 1.4147 1.3982 1.5050 1.4734 1.2206 1.2049 1.1975 1.1689 1.0750 1.0528 1.0565 1.0770 1.0744 1.0757 1.0655 1.0648 1.0679 1.0575 1.0596 1.0584 1.0489 11.2953 1.0794 1.0597 1.0390 1.0408 1.0410 1.0597 1.0704 1.0405 1.0649 1.0788 1.0602 1.0825 1.0979 1.0993 1.0997 1.0990 1.0970 1.0978 1.0962 1.0972 1.0983 1.0934 1.0968 1.0981 1.0961 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0071 0.0087 0.0092 0.0278 0.0157 0.0427 0.0327 0.0280 0.0549 0.0674 0.0570 0.0830 0.1228 0.0939 0.0537 0.1311 0.1502 0.1561 0.1929 0.1922 0.1991 0.2963 0.3514 0.2506 0.4212 0.3091 0.4658 0.5222 0.4820 0.4465 0.5806 0.6405 0.8515 1.3113 1.0508 0.8964 0.9472 0.7689 0.9208 0.9822 0.8972 0.9237 0.9668 1.0215 0.9350 1.0621 0.9797 0.8913 0.8894 1.0740 1.0378 1.1069 1.0268 1.2546 1.3847 1.5770 1.2601 1.7380 1.0096 1.7490 1.6296 1.8605 1.9725 1.4745 1.3745 1.6454 1.4079 1.4800 1.2505 1.2515 1.4219 1.5614 1.5911 1.5056 1.5540 1.5009 1.4983 1.6145 1.5998 1.3560 1.3703 1.3669 1.3552 1.3144 1.3167 1.3286 1.3570 1.3620 1.3710 1.3614 1.3680 1.3804 1.3738 1.3858 1.3854 1.4084 17.4243 5.4393 5.5106 5.4098 5.4225 5.4425 5.5440 5.6183 5.4765 5.6307 5.7098 5.6216 5.8194 5.9155 5.9684 6.0429 6.0416 6.0335 6.0594 6.0669 6.0785 6.0965 6.1034 6.2043 6.2482 6.3016 7.9088</array>
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                        y3="-1.873077"
                        z3="-1.035629"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.759927"
                        y3="-1.609867"
                        z3="-2.020019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.341909"
                        y3="3.208038"
                        z3="0.284361"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.11971"
                        y3="1.984487"
                        z3="1.553701"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.656131"
                        y3="-0.534108"
                        z3="2.043469"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.032675"
                        y3="1.110997"
                        z3="2.285199"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.104585"
                        y3="-0.24005"
                        z3="2.175739"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.216537"
                        y3="1.428571"
                        z3="-1.283262"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.168288"
                        y3="1.462672"
                        z3="0.214296"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.837659"
                        y3="-2.499172"
                        z3="0.929106"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.420507"
                        y3="-3.529219"
                        z3="-0.450799"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.444674"
                        y3="2.422116"
                        z3="-1.927751"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.063793"
                        y3="1.532652"
                        z3="-2.265056"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.125625"
                        y3="3.229208"
                        z3="-1.730747"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.564849"
                        y3="1.981736"
                        z3="1.143021"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.245228"
                        y3="2.571654"
                        z3="0.101899"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.874021"
                        y3="1.811175"
                        z3="1.683112"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.686173"
                        y3="-0.61793"
                        z3="-1.459902"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.599377"
                        y3="0.555457"
                        z3="-0.472274"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.457652"
                        y3="1.13855"
                        z3="-1.713387"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.660448"
                        y3="-0.480886"
                        z3="1.548572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h10-11,13,17H,5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,11,12,9,7,14,8,6,5,13,4,10,3,2,1/E:(2,3)/CRV:12.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6;s1s4;s3;s7s9;s2s5;s8s13;s6;s10;s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
