<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297007</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.51929"
                        y3="1.69654"
                        z3="-1.07118"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.14789"
                        y3="-1.06818"
                        z3="1.71328"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.33052"
                        y3="0.23115"
                        z3="0.30619"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.86128"
                        y3="1.66154"
                        z3="0.60289"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.82314"
                        y3="0.19114"
                        z3="-0.04115"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.42092"
                        y3="1.68511"
                        z3="1.14524"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.30994"
                        y3="-1.23864"
                        z3="-0.36182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.55456"
                        y3="1.24442"
                        z3="0.05302"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0114"
                        y3="3.08985"
                        z3="1.59543"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.76425"
                        y3="-1.72446"
                        z3="-1.71057"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.84491"
                        y3="-1.28571"
                        z3="-0.35975"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.63028"
                        y3="0.2726"
                        z3="0.43569"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.91878"
                        y3="0.48512"
                        z3="-0.07499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.42618"
                        y3="-0.85707"
                        z3="1.24676"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.97922"
                        y3="-0.37896"
                        z3="0.2346"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.46841"
                        y3="-1.74228"
                        z3="1.56488"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7430"
                        y3="-1.49221"
                        z3="1.0583"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.34027"
                        y3="-0.11324"
                        z3="-0.32059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.11999"
                        y3="-0.42527"
                        z3="1.17396"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.73677"
                        y3="-0.18858"
                        z3="-0.53124"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.53552"
                        y3="2.14054"
                        z3="1.33755"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.92247"
                        y3="2.27732"
                        z3="-0.31806"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.41165"
                        y3="0.60113"
                        z3="0.80161"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.02832"
                        y3="0.85725"
                        z3="-0.90071"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.35734"
                        y3="0.99056"
                        z3="2.02219"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.93865"
                        y3="-1.92764"
                        z3="0.43702"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.04914"
                        y3="3.80582"
                        z3="0.76324"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.68116"
                        y3="3.46285"
                        z3="2.37862"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.00683"
                        y3="3.1031"
                        z3="2.00036"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.66869"
                        y3="-1.69501"
                        z3="-1.73054"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.07275"
                        y3="-2.75323"
                        z3="-1.91974"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.11844"
                        y3="-1.09989"
                        z3="-2.53785"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.26966"
                        y3="-0.60666"
                        z3="-1.10685"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.2107"
                        y3="-2.29178"
                        z3="-0.58987"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.2542"
                        y3="-1.00169"
                        z3="0.61482"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0852"
                        y3="1.3424"
                        z3="-0.73469"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.28711"
                        y3="-2.60882"
                        z3="2.19302"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.55986"
                        y3="-2.17188"
                        z3="1.30261"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.08623"
                        y3="-0.8461"
                        z3="0.01199"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.33266"
                        y3="-0.13963"
                        z3="-1.42062"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.7088"
                        y3="0.87876"
                        z3="-0.02206"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.07996"
                        y3="-1.90104"
                        z3="2.24392"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C16H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1699999999999</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/C16H24O2/c1-11(2)6-5-7-13(4)16(18)14-10-12(3)8-9-15(14)17/h8-11,13,17H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,18,9,3,5,4,17,16,13,7,15,6,12,14,8,2,1/E:(1,2)/CRV:8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.1/rA:42O1OCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s6;s7;s7;s8;s12;s2s12;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s18;s18;s18;s2;/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-28440.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=000297007.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">000297007</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 14 42 4 5 19 20 6 21 22 7 23 24 8 9 25 10 11 26 12 27 28 29 30 31 32 33 34 35 13 14 15 36 16 17 18 17 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2122 1.377 0.9899 1.5343 1.533 1.1083 1.1091 1.5393 1.1062 1.1095 1.544 1.1067 1.1066 1.5293 1.5309 1.1205 1.5339 1.5357 1.1184 1.4993 1.0984 1.096 1.0959 1.0961 1.0942 1.0954 1.0953 1.095 1.0945 1.4022 1.4056 1.4025 1.0945 1.4039 1.4048 1.4938 1.3942 1.0855 1.0904 1.0973 1.1004 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">14 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 9 5 5 5 10 10 11 1 1 6 6 6 6 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 8 8 13 12 12 15 2 2 12 13 13 17 14 14 17 15 15 16 15 15 15 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">42 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 9 25 9 25 25 10 11 26 11 26 26 6 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 14 14 15 36 36 12 16 16 17 18 18 17 37 37 16 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">111.9816 111.4635 110.0391 109.5783 110.2982 109.8948 105.3896 111.6282 110.2237 109.8781 109.2505 109.6068 106.099 112.2214 109.6066 109.9254 109.4855 109.7315 105.6588 109.9271 111.591 108.6251 107.6863 110.1302 108.8715 111.3297 110.0733 108.5101 110.3078 108.351 108.1794 122.4325 119.9548 117.525 111.476 111.0366 111.6112 107.3721 107.6969 107.4364 111.2887 111.4421 111.6196 107.6724 107.1029 107.49 111.5734 111.2098 111.5322 107.2613 107.5448 107.496 117.9103 124.3351 117.7356 121.401 118.5527 120.0444 116.9684 121.0438 121.9861 119.3739 119.8211 120.8035 118.8978 120.6948 120.4073 120.5911 119.9575 119.4509 112.8268 111.161 111.4054 106.9577 107.0022 107.1802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">42 42 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 9 9 25 25 4 4 4 8 8 8 25 25 25 5 5 5 11 11 11 26 26 26 5 5 5 10 10 10 26 26 26 1 1 6 6 8 8 14 14 8 8 13 13 12 12 36 36 2 2 12 12 13 13 18 18 13 13 13 17 17 17 14 14 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">12 16 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 9 25 8 9 25 8 9 25 10 11 26 10 11 26 10 11 26 1 12 1 12 1 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 14 13 14 15 36 15 36 2 16 2 16 17 18 17 18 17 37 17 37 16 38 16 38 39 40 41 39 40 41 15 38 15 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">177.6488 -1.8817 171.8762 50.2725 -66.3069 49.1799 -72.4238 170.9968 -66.2585 172.1379 55.5585 179.2235 -58.9039 56.811 -58.2289 63.6438 179.3586 57.5415 179.4141 -64.871 67.2978 -173.2953 -53.2652 -170.5373 -51.1303 68.8998 -54.6756 64.7314 -175.2385 -71.3019 166.0574 47.8521 166.7564 44.1157 -74.0896 51.2205 -71.4202 170.3745 47.9888 -135.4221 -73.7761 102.813 167.6387 -15.7721 -60.6716 59.0032 178.8497 60.0537 179.7285 -60.425 179.4434 -60.8818 58.9647 57.3493 177.5525 -62.2505 179.8551 -59.9417 60.2553 -61.8995 58.3037 178.5006 60.0278 179.7442 -60.2694 -63.2127 56.5037 176.4901 178.4367 -61.8469 58.1395 38.2509 -140.1214 -138.4265 43.2012 -179.9421 -0.455 -1.4606 178.0265 -0.1019 179.4238 -178.4769 1.0488 0.9186 -179.5341 -178.561 0.9863 179.4151 -0.4664 -0.0915 -179.973 0.0882 179.8147 -179.4545 0.2719 178.72 -61.1302 58.3382 -1.7393 118.4105 -122.1211 -0.4908 179.7814 179.391 -0.3368</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">233</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12246 NPrTT= 61176 LenC2= 10795 LenP2D= 34090.</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= 228 RedAO= T EigKep= 5.37D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 25 out of a maximum of 233</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="120">0.00083 0.00198 0.00254 0.00298 0.00302 0.00354 0.00370 0.00443 0.00834 0.01235 0.01550 0.01722 0.01909 0.02015 0.02046 0.02064 0.02086 0.02097 0.02109 0.02247 0.03368 0.03431 0.03468 0.03626 0.03791 0.04272 0.04630 0.04716 0.04750 0.04879 0.04927 0.05106 0.05403 0.05420 0.05479 0.05518 0.05566 0.05718 0.06055 0.07175 0.07241 0.08300 0.08538 0.08725 0.12102 0.12316 0.12488 0.14844 0.15147 0.15645 0.15970 0.15996 0.16000 0.16001 0.16002 0.16003 0.16016 0.16030 0.16052 0.16057 0.16088 0.16136 0.16212 0.16712 0.16879 0.17825 0.17945 0.21633 0.22064 0.22496 0.23541 0.23658 0.24269 0.24473 0.24971 0.25205 0.26168 0.28621 0.28874 0.29006 0.29086 0.29253 0.29502 0.30763 0.30976 0.31615 0.31754 0.31836 0.32692 0.32823 0.32911 0.32974 0.33010 0.33336 0.33653 0.33753 0.33856 0.33979 0.34017 0.34113 0.34171 0.34218 0.34246 0.34283 0.34314 0.34329 0.34442 0.34755 0.35252 0.36384 0.40217 0.41417 0.42878 0.44458 0.45240 0.47228 0.49383 0.51149 0.65841 0.77575</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.01000823D-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">0.00110575 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="223">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="223">2.39985 2.66175 1.87103 2.92114 2.92063 2.10002 2.09004 2.92210 2.09724 2.09196 2.93427 2.09949 2.09941 2.90177 2.94769 2.08634 2.92554 2.92471 2.10135 2.86436 2.08932 2.08818 2.08556 2.08742 2.09074 2.09295 2.09292 2.09060 2.09100 2.69018 2.69812 2.66506 2.07194 2.67621 2.68154 2.87091 2.66068 2.07622 2.07171 2.08571 2.08963 2.08987 1.92364 1.96299 1.91061 1.89852 1.90579 1.91589 1.86760 1.98685 1.90746 1.90500 1.88571 1.90430 1.87103 2.00513 1.89836 1.90588 1.89433 1.89929 1.85503 1.95309 1.94129 1.91886 1.87699 1.89786 1.87323 1.95720 1.92739 1.87864 1.92701 1.88526 1.88581 2.09284 2.06565 2.12374 1.92804 1.91234 1.95048 1.88958 1.89823 1.88365 1.95426 1.93632 1.92748 1.88062 1.88024 1.88226 1.92941 1.94339 1.94317 1.87996 1.88058 1.88480 2.02267 2.21766 2.04275 2.15815 2.02087 2.10415 2.09657 2.08608 2.10053 2.05135 2.11361 2.11823 2.10622 2.08705 2.08992 2.10736 2.09191 2.08392 1.94639 1.94274 1.94283 1.88041 1.88013 1.86781 3.12455 -0.01526 3.10672 0.99677 -1.04438 0.98488 -1.12507 3.11696 -1.05025 3.12298 1.08182 -3.06984 -0.94308 1.07435 -0.94526 1.18150 -3.08425 1.09703 -3.05939 -1.04196 1.19346 -2.98987 -0.91745 -2.96766 -0.86781 1.20461 -0.93900 1.16085 -3.04991 -1.10650 3.01953 0.96468 3.04774 0.89059 -1.16427 1.03603 -1.12111 3.10721 0.40653 -2.78287 -1.73043 1.36336 2.52958 -0.65982 -1.05097 1.02930 3.11626 1.09327 -3.10964 -1.02269 3.13261 -1.07029 1.01666 1.07405 -3.10731 -1.02123 -3.05178 -0.94995 1.13613 -0.99322 1.10861 -3.08850 1.09139 -3.10275 -0.99830 -1.08312 1.00592 3.11037 -3.14135 -1.05230 1.05215 0.06942 -3.05601 -3.02508 0.13267 -3.12761 0.00879 -0.00049 3.13590 -0.01721 3.12258 3.14070 -0.00269 0.00215 -3.13975 -3.13401 0.00728 -3.13918 0.00171 0.00420 -3.13809 -0.00064 3.14048 3.14126 -0.00081 -3.12527 -1.02466 1.05758 0.01601 2.11662 -2.08433 -0.00249 3.13958 3.13981 -0.00131</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">0.000037 0.000006 0.003958 0.001106</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.740334e-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 14 42 4 5 19 20 6 21 22 7 23 24 8 9 25 10 11 26 12 27 28 29 30 31 32 33 34 35 13 14 15 36 16 17 18 17 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2699 1.4085 0.9901 1.5458 1.5455 1.1113 1.106 1.5463 1.1098 1.107 1.5527 1.111 1.111 1.5356 1.5598 1.104 1.5481 1.5477 1.112 1.5158 1.1056 1.105 1.1036 1.1046 1.1064 1.1075 1.1075 1.1063 1.1065 1.4236 1.4278 1.4103 1.0964 1.4162 1.419 1.5192 1.408 1.0987 1.0963 1.1037 1.1058 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">14 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 9 5 5 5 10 10 11 1 1 6 6 6 6 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 8 8 13 12 12 15 2 2 12 13 13 17 14 14 17 15 15 16 15 15 15 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">42 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 9 25 9 25 25 10 11 26 11 26 26 6 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 14 14 15 36 36 12 16 16 17 18 18 17 37 37 16 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">110.2167 112.4713 109.4696 108.7774 109.1937 109.7726 107.0054 113.8384 109.2895 109.1483 108.0434 109.1085 107.202 114.8855 108.7678 109.1989 108.537 108.8216 106.2851 111.904 111.2279 109.9427 107.5438 108.7394 107.3282 112.139 110.4314 107.6382 110.4097 108.0176 108.0487 119.9107 118.353 121.6815 110.4686 109.5692 111.7542 108.2649 108.7603 107.9253 111.9708 110.9427 110.4362 107.7517 107.7301 107.8458 110.5468 111.3478 111.3356 107.7135 107.7494 107.9909 115.8905 127.0626 117.0408 123.6531 115.7874 120.5588 120.1247 119.5235 120.3517 117.5338 121.1007 121.3655 120.6774 119.5791 119.7435 120.7428 119.8573 119.3999 111.5199 111.3106 111.3162 107.7393 107.7236 107.0176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">42 42 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 9 9 25 25 4 4 4 8 8 8 25 25 25 5 5 5 11 11 11 26 26 26 5 5 5 10 10 10 26 26 26 1 1 6 6 8 8 14 14 8 8 13 13 12 12 36 36 2 2 12 12 13 13 18 18 13 13 13 17 17 17 14 14 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">12 16 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 9 25 8 9 25 8 9 25 10 11 26 10 11 26 10 11 26 1 12 1 12 1 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 14 13 14 15 36 15 36 2 16 2 16 17 18 17 18 17 37 17 37 16 38 16 38 39 40 41 39 40 41 15 38 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">179.0232 -0.8745 178.0022 57.1109 -59.8387 56.4294 -64.4618 178.5885 -60.1751 178.9336 61.984 -175.889 -54.0346 61.5555 -54.1592 67.6952 -176.7147 62.8554 -175.2902 -59.7001 68.3804 -171.307 -52.5662 -170.0344 -49.7217 69.0191 -53.8007 66.512 -174.7472 -63.398 173.0066 55.2718 174.6226 51.0272 -66.7076 59.3604 -64.235 178.0302 23.2926 -159.4464 -99.1463 78.1146 144.934 -37.8051 -60.2164 58.9748 178.5484 62.6396 -178.1692 -58.5956 179.4855 -61.3233 58.2503 61.5384 -178.0355 -58.5121 -174.854 -54.428 65.0954 -56.9072 63.5188 -176.9578 62.5319 -177.7746 -57.1986 -62.0583 57.6352 178.2112 -179.9859 -60.2925 60.2836 3.9777 -175.0965 -173.3245 7.6013 -179.1988 0.5035 -0.0282 179.6741 -0.9862 178.9108 179.9489 -0.1541 0.123 -179.8944 -179.5658 0.4169 -179.8616 0.0981 0.2409 -179.7994 -0.0364 179.9363 179.981 -0.0463 -179.0649 -58.7085 60.5949 0.9171 121.2734 -119.4231 -0.1425 179.8847 179.8979</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.519289"
                                 y3="1.69654"
                                 z3="-1.071178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.147892"
                                 y3="-1.068182"
                                 z3="1.713282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.330521"
                                 y3="0.231147"
                                 z3="0.306192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.861279"
                                 y3="1.661535"
                                 z3="0.602887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.823143"
                                 y3="0.191136"
                                 z3="-0.04115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.420922"
                                 y3="1.685107"
                                 z3="1.145238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.309937"
                                 y3="-1.238644"
                                 z3="-0.361824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.554563"
                                 y3="1.244422"
                                 z3="0.053017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0114"
                                 y3="3.089847"
                                 z3="1.595425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.764249"
                                 y3="-1.724462"
                                 z3="-1.710571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.844911"
                                 y3="-1.285708"
                                 z3="-0.359747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.630277"
                                 y3="0.272601"
                                 z3="0.435691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.918778"
                                 y3="0.485117"
                                 z3="-0.074987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.426182"
                                 y3="-0.857069"
                                 z3="1.246761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.979216"
                                 y3="-0.378961"
                                 z3="0.234603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.46841"
                                 y3="-1.742284"
                                 z3="1.564882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.742995"
                                 y3="-1.492209"
                                 z3="1.0583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.340273"
                                 y3="-0.113239"
                                 z3="-0.320589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.119992"
                                 y3="-0.42527"
                                 z3="1.173962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.736774"
                                 y3="-0.188579"
                                 z3="-0.531241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.535517"
                                 y3="2.140541"
                                 z3="1.337546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.922471"
                                 y3="2.277321"
                                 z3="-0.318063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.411649"
                                 y3="0.601133"
                                 z3="0.801608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.028321"
                                 y3="0.857251"
                                 z3="-0.90071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.357336"
                                 y3="0.990557"
                                 z3="2.022194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.938647"
                                 y3="-1.927643"
                                 z3="0.437015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.049136"
                                 y3="3.805817"
                                 z3="0.763235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.681163"
                                 y3="3.462847"
                                 z3="2.378623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.006828"
                                 y3="3.103099"
                                 z3="2.000361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.668692"
                                 y3="-1.695005"
                                 z3="-1.73054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.07275"
                                 y3="-2.753233"
                                 z3="-1.919741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.11844"
                                 y3="-1.09989"
                                 z3="-2.537851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.269665"
                                 y3="-0.606664"
                                 z3="-1.106847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.2107"
                                 y3="-2.291779"
                                 z3="-0.589871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.254203"
                                 y3="-1.001688"
                                 z3="0.614817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.085199"
                                 y3="1.3424"
                                 z3="-0.734691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.287109"
                                 y3="-2.608817"
                                 z3="2.19302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.559856"
                                 y3="-2.171878"
                                 z3="1.302605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.086231"
                                 y3="-0.846101"
                                 z3="0.011991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.332663"
                                 y3="-0.139634"
                                 z3="-1.420615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.708797"
                                 y3="0.878762"
                                 z3="-0.022059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.079961"
                                 y3="-1.901043"
                                 z3="2.243921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1699999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O2/c1-11(2)6-5-7-13(4)16(18)14-10-12(3)8-9-15(14)17/h8-11,13,17H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,18,9,3,5,4,17,16,13,7,15,6,12,14,8,2,1/E:(1,2)/CRV:8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.1/rA:42O1OCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s6;s7;s7;s8;s12;s2s12;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 3.941426 0.000000 3.487971 3.132202 0.000000 2.910468 3.566665 1.534349 0.000000 4.709980 4.520291 1.533026 2.534910 0.000000 2.407619 2.868244 2.542551 1.539262 3.900586 0.000000 5.695605 4.920098 2.554333 3.916329 1.544044 5.093525 0.000000 1.212217 2.875760 3.068311 2.512495 4.503620 1.529288 5.477323 0.000000 3.055112 4.162748 3.900335 2.539145 5.060661 1.530905 6.406565 2.470816 0.000000 5.519128 5.240069 3.153937 4.520880 2.541643 5.564049 1.533921 5.529616 6.941978 0.000000 7.064204 6.344955 3.885262 5.047993 2.523909 6.364776 1.535697 6.893852 7.549704 2.519203 0.000000 2.352137 2.372215 3.963131 3.761390 5.474834 2.589604 6.181103 1.499345 3.460775 6.139675 7.677205 0.000000 2.866616 3.645333 5.269245 4.969147 6.748412 3.752669 7.436931 2.486452 4.261553 7.226356 8.945343 1.402209 0.000000 3.565980 1.377039 4.022649 4.191102 5.505712 3.144004 5.969607 2.569243 4.215015 6.036452 7.458780 1.405576 2.403398 0.000000 4.240739 4.164200 6.339569 6.197632 7.828017 4.944780 8.354929 3.794284 5.459806 8.096624 9.883770 2.445912 1.402500 2.787657 0.000000 4.751147 2.421000 5.339332 5.590852 6.775034 4.502372 7.064831 3.856029 5.431379 7.040948 8.545406 2.457092 2.802377 1.403939 2.431219 0.000000 5.009499 3.678800 6.357926 6.446812 7.828722 5.238425 8.181122 4.320398 5.948044 8.004955 9.694403 2.822370 2.423529 2.409677 1.404848 1.394177 0.000000 5.203900 5.657682 7.704060 7.474288 9.172727 6.210802 9.715698 4.988571 6.524667 9.349888 11.246535 3.805904 2.506389 4.281352 1.493761 3.802155 2.520752 0.000000 4.063070 2.418160 1.108256 2.178948 2.181095 2.709493 2.795724 3.346287 4.120660 3.565391 4.119179 3.885432 5.270473 3.573108 6.171295 4.789653 5.960399 7.614893 0.000000 2.989151 3.059992 1.109053 2.173631 2.176536 2.837736 2.784332 2.764973 4.271733 2.803642 4.255572 3.533366 4.726119 3.689507 5.770208 4.948869 5.852688 7.080582 1.763688 0.000000 3.915473 4.199734 2.179794 1.106240 2.712741 2.171616 4.177956 3.464338 2.709031 5.073367 5.056884 4.653642 5.872394 4.968799 7.071501 6.337768 7.259102 8.358050 2.604382 3.091141 0.000000 2.620435 4.427771 2.177849 1.109543 2.835737 2.178673 4.250167 2.709295 2.823797 4.620118 5.299288 4.148381 5.168053 4.846293 6.495474 6.243600 6.942711 7.646060 3.093404 2.482054 1.770756 0.000000 5.387151 4.940362 2.171041 2.769175 1.106652 4.149576 2.179151 5.063346 5.117229 3.484044 2.638779 6.061906 7.383565 6.033638 8.466918 7.308174 8.422956 9.842237 2.538472 3.091130 2.485333 3.203011 0.000000 4.627550 5.289707 2.175119 2.757489 1.106639 4.229016 2.182311 4.697055 5.229802 2.718612 2.860929 5.843587 7.005889 6.107547 8.181553 7.419181 8.351708 9.436575 3.096909 2.545870 2.980786 2.605893 1.763639 0.000000 3.291783 2.142216 2.723018 2.174049 4.111968 1.120489 5.126006 2.184872 2.169982 5.736891 6.400664 2.642548 3.922571 2.682528 4.886384 3.957574 4.889369 6.258574 2.414750 3.132609 2.556497 3.095515 4.251933 4.694387 0.000000 5.939911 4.366616 2.695099 4.150322 2.175134 5.091948 1.118356 5.513473 6.476140 2.164214 2.163505 5.987820 7.287512 5.530209 8.070436 6.508212 7.719017 9.484956 2.471380 2.968183 4.396573 4.724069 2.598339 3.090823 4.884104 0.000000 2.852583 4.969635 4.265193 2.812031 5.287351 2.186678 6.698266 2.725730 1.098443 7.106741 7.795879 3.925726 4.531907 4.914557 5.832618 6.145088 6.521994 6.751252 4.728556 4.525372 3.047141 2.648564 5.413224 5.224621 3.099299 6.935941 0.000000 4.057345 4.654056 4.178425 2.791171 5.141151 2.179294 6.540800 3.443381 1.095952 7.289383 7.530720 4.392654 5.276993 4.937984 6.409013 6.138027 6.772666 7.505453 4.317278 4.786913 2.504189 3.196628 4.959124 5.361588 2.518754 6.590783 1.768210 0.000000 3.413276 4.268462 4.717649 3.501011 5.997993 2.186414 7.259383 2.729720 1.095873 7.735602 8.472194 3.293721 3.849214 4.052987 4.906907 5.079724 5.430557 5.874554 4.786369 4.977098 3.730154 3.825937 6.087424 6.229990 2.514807 7.225658 1.771822 1.766866 0.000000 4.701123 4.492879 2.823597 4.166912 2.782862 4.974709 2.185254 4.712821 6.404534 1.096135 3.483528 5.200497 6.222026 5.131710 7.056092 6.103430 6.994890 8.284532 3.217053 2.139184 4.913481 4.281508 3.836916 3.008524 5.161165 2.522935 6.583315 6.887592 7.102878 0.000000 6.450377 5.818253 4.110555 5.544766 3.501531 6.513740 2.185713 6.425344 7.936784 1.094210 2.779886 6.872281 7.922846 6.622720 8.666748 7.480066 8.458415 9.906153 4.336320 3.736598 6.076350 5.700486 4.332709 3.751799 6.584764 2.500776 8.149170 8.283625 8.687113 1.768339 0.000000 5.610676 6.022850 3.613432 4.752313 2.826210 5.915487 2.188839 5.834840 7.176743 1.095415 2.785564 6.616149 7.622361 6.717521 8.589428 7.786635 8.653807 9.765090 4.269246 3.244889 5.293840 4.599488 3.759180 2.553185 6.269759 3.093110 7.177908 7.536920 8.032986 1.762862 1.765698 0.000000 7.169095 7.025038 4.267958 5.244214 2.785258 6.673222 2.189747 7.165326 7.754505 2.809104 1.095297 8.097013 9.310435 8.051598 10.338805 9.207699 10.282286 11.646988 4.738647 4.588379 5.240807 5.276139 2.924585 2.684988 6.877328 3.092271 7.852527 7.742143 8.738675 3.813199 3.177262 2.630364 0.000000 7.837799 6.872656 4.714220 5.997402 3.488035 7.235175 2.184948 7.660731 8.495219 2.750080 1.094960 8.313167 9.556340 7.984584 10.400626 8.959456 10.120861 11.757701 4.829995 4.943976 6.071850 6.272118 3.679910 3.843929 7.201283 2.519785 8.773622 8.514896 9.375858 3.768698 2.559751 3.097221 1.763619 0.000000 7.483529 6.495989 4.124368 5.137186 2.786247 6.444174 2.188640 7.191657 7.528269 3.482772 1.094515 7.988800 9.318262 7.707696 10.259396 8.805401 10.019045 11.666028 4.211484 4.730936 4.921846 5.512356 2.449272 3.272159 6.381441 2.500161 7.850923 7.355397 8.455269 4.340193 3.775001 3.809258 1.766468 1.765644 0.000000 2.611998 4.520094 5.625686 5.134063 7.037869 3.993052 7.841483 2.652207 4.251110 7.567888 9.316351 2.151990 1.094459 3.393546 2.168382 3.896632 3.417970 2.715828 5.819074 5.063271 6.043479 5.111205 7.688460 7.131977 4.424393 7.835846 4.258669 5.326772 3.860077 6.582158 8.331554 7.817198 9.562993 9.982082 9.723186 0.000000 5.684741 2.679544 5.740037 6.162268 7.082827 5.183538 7.205943 4.735903 6.173738 7.255277 8.625369 3.438343 3.887839 2.169152 3.416267 1.085498 2.157315 4.676318 5.022837 5.428700 6.822460 6.921015 7.557325 7.840245 4.469649 6.504428 6.974945 6.760931 5.856810 6.386653 7.575187 8.104879 9.387019 8.947500 8.833323 4.982023 0.000000 6.076651 4.566424 7.365098 7.511034 8.812729 6.301527 9.072733 5.410633 6.976236 8.863980 10.573925 3.912729 3.413286 3.398787 2.166177 2.151159 1.090365 2.735289 6.905618 6.851570 8.303162 8.027609 9.403642 9.369472 5.890465 8.545961 7.567468 7.770214 6.398145 7.853616 9.232734 9.550449 11.204190 10.936211 10.898911 4.321497 2.479745 0.000000 6.215233 6.181228 8.490508 8.354658 9.963653 7.073493 10.410290 5.913655 7.428328 10.038461 11.945024 4.613734 3.436927 4.820875 2.169629 4.037727 2.646313 1.097337 8.298757 7.869361 9.220177 8.602558 10.626545 10.297504 6.995269 10.092005 7.736113 8.364544 6.734251 8.966924 10.515400 10.521474 12.408759 12.396239 12.356129 3.788570 4.722011 2.398581 0.000000 5.163546 6.129059 7.864078 7.687104 9.265048 6.558736 9.762612 5.188202 6.934339 9.238483 11.286146 4.162147 2.833349 4.784371 2.151475 4.436848 3.240605 1.100369 7.896549 7.125330 8.643778 7.726206 10.021907 9.428261 6.745840 9.623147 7.021363 7.973593 6.397753 8.157016 9.774550 9.565232 11.615962 11.771622 11.795829 2.778131 5.332037 3.484706 1.766160 0.000000 5.357276 6.142122 8.072037 7.636055 9.556729 6.291759 10.245676 5.167734 6.342382 9.968272 11.759555 4.148649 2.818149 4.792056 2.153879 4.459638 3.263902 1.099544 8.026263 7.538900 8.450404 7.764009 10.157703 9.776705 6.402299 10.057825 6.506776 7.298792 5.580893 8.928914 10.605246 10.335321 12.118862 12.347030 12.126627 2.757911 5.364488 3.518694 1.766003 1.770471 0.000000 4.911771 0.989874 3.756521 4.376456 4.983270 3.783974 5.147804 3.862545 5.033674 5.517893 6.500910 3.224578 4.373783 1.973961 4.643090 2.488169 3.871777 6.119137 2.857011 3.732905 4.898637 5.294546 5.340010 5.863009 2.932873 4.406226 5.897232 5.419296 5.095080 4.836723 5.941996 6.413561 7.295260 6.910533 6.601852 5.331370 2.318413 4.585726 6.493820 6.642459 6.674262 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7001824 0.1916948 0.1728120</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.91293 -9.91258 -9.91089 -9.90662 -9.88934 -9.88894 -9.88667 -9.87552 -9.87441 -9.87045 -9.86738 -9.86551 -9.86420 -0.99406 -0.97227 -0.79337 -0.73293 -0.71857 -0.70766 -0.69771 -0.66108 -0.62728 -0.60344 -0.59777 -0.58981 -0.56756 -0.53969 -0.51518 -0.50710 -0.48707 -0.46664 -0.43966 -0.43355 -0.41513 -0.40438 -0.39590 -0.39292 -0.38136 -0.37926 -0.37233 -0.36951 -0.36400 -0.35874 -0.35299 -0.34356 -0.33419 -0.32572 -0.32374 -0.31892 -0.31830 -0.31158 -0.30416 -0.29760 -0.29442 -0.28785 -0.28113 -0.26597 -0.26163 -0.25633 -0.24527 -0.23657 -0.20020 -0.19275</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.07461 -0.03514 -0.00589 0.02121 0.08538 0.09434 0.09657 0.10094 0.10558 0.11165 0.11743 0.12556 0.12894 0.13533 0.13982 0.14421 0.15238 0.15560 0.15733 0.16075 0.16557 0.16850 0.17186 0.18045 0.18301 0.18687 0.18927 0.19457 0.19795 0.20147 0.20495 0.21482 0.21907 0.22272 0.22843 0.23457 0.24432 0.24781 0.24977 0.25361 0.26338 0.26861 0.27218 0.27815 0.28496 0.28764 0.29727 0.29872 0.30827 0.31430 0.31825 0.32246 0.33945 0.34518 0.34766 0.35199 0.35701 0.36706 0.37470 0.37875 0.38143 0.39026 0.39642 0.40296 0.40590 0.41546 0.41916 0.42387 0.43593 0.44361 0.45036 0.45697 0.46828 0.47603 0.48947 0.49034 0.50172 0.50772 0.51776 0.52671 0.54053 0.55106 0.56978 0.58218 0.58960 0.59164 0.61893 0.64295 0.64452 0.65840 0.68161 0.70784 0.72786 0.74557 0.77399 0.79735 0.80217 0.84313 0.85311 0.86659 0.87599 0.88972 0.90009 0.92890 0.94849 0.96242 0.96992 0.97317 0.97715 1.00445 1.02016 1.03166 1.03498 1.05584 1.06583 1.06779 1.07394 1.08551 1.09551 1.10155 1.11924 1.13076 1.13825 1.15102 1.15482 1.17072 1.18591 1.19398 1.20392 1.21347 1.26334 1.28919 1.30787 1.32405 1.33751 1.34131 1.38694 1.40377 1.43957 1.53188 1.74119 1.77705 22.31355 22.50251 22.52730 22.56416 22.58177 22.61725 22.63568 22.64297 22.65515 22.67101 22.68667 22.69101 22.71102 22.71657 22.73024 22.80324 41.52746 41.57871</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="228">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="228">1.13244 0.85920 0.97345 0.84437 1.20425 1.10188 1.09969 0.40531 0.33924 0.21137 1.13225 0.85946 0.94303 0.90276 1.11087 1.14539 1.21970 0.34763 0.35924 0.43067 1.17426 0.81417 0.72298 0.62099 0.87631 0.87566 0.91742 0.05695 0.10823 0.20113 1.17429 0.81416 0.72340 0.64373 0.85951 0.88449 0.91789 0.09424 0.12766 0.19606 1.17430 0.81416 0.72302 0.63211 0.87641 0.87138 0.91163 0.09013 0.10005 0.20539 1.17428 0.81401 0.72280 0.58867 0.86575 0.88830 0.88972 0.04393 0.03446 0.12851 1.17434 0.81417 0.72546 0.53480 0.86114 0.87200 0.87501 -0.00405 0.09070 0.06496 1.17457 0.81365 0.78992 0.38282 0.84825 0.76842 0.87144 0.11424 0.14123 0.03863 1.17421 0.81426 0.72406 0.70671 0.92429 0.87101 0.92669 0.23496 0.15295 0.23488 1.17424 0.81431 0.72725 0.68035 0.92137 0.91648 0.88128 0.23049 0.22243 0.15638 1.17424 0.81427 0.72697 0.68606 0.87590 0.92016 0.92046 0.14310 0.23289 0.24348 1.17427 0.81381 0.75164 0.42255 0.92551 0.87177 0.84587 -0.06392 -0.04804 0.09328 1.17436 0.81388 0.75017 0.58636 0.91497 0.89116 0.81774 0.10070 0.23254 0.21965 1.17440 0.81379 0.77313 0.32921 0.78849 0.92820 0.83656 0.02085 0.03846 0.11974 1.17434 0.81403 0.75535 0.35731 0.90722 0.87336 0.82504 -0.13297 -0.12130 0.06563 1.17428 0.81407 0.74524 0.51661 0.91411 0.88918 0.85402 0.07745 0.17350 0.24359 1.17439 0.81401 0.75499 0.53899 0.92261 0.87965 0.81670 0.16867 0.16431 0.18237 1.17416 0.81429 0.72399 0.72507 0.88870 0.93508 0.92712 0.16573 0.24422 0.22608 0.51337 0.28391 0.51605 0.27303 0.51546 0.28846 0.51085 0.26239 0.51611 0.29483 0.51464 0.28932 0.50762 0.22481 0.51473 0.30212 0.51219 0.25232 0.51431 0.26092 0.51530 0.26348 0.51637 0.25919 0.51631 0.27305 0.51454 0.27501 0.51505 0.27242 0.51624 0.27139 0.51670 0.26810 0.51338 0.21670 0.51813 0.25618 0.51874 0.24157 0.51428 0.26270 0.51019 0.25407 0.51093 0.25696 0.48110 0.15967</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6718 -2.6277 3.2307</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4874</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.1305 -105.6955 -109.0364</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9963 -0.0379 -3.8444</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4903 -0.0747 -3.4156 -2.9963 -0.0379 -3.8444</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.8045 -29.0616 -90.8410 21.7663 -6.5884 -38.5964 8.6770 -21.6722 -8.6719 -7.9568</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6739.2397 -1503.4086 -840.3129 -203.3611 -336.9955 -133.4829 -122.6549 -337.7262 -119.7185 -1360.4756 -1289.2620 -361.5092 -62.7535 -82.1088 -64.1403</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="0.294394"
                                 y3="1.239247"
                                 z3="-0.758683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.294181"
                                 y3="-0.262712"
                                 z3="3.151539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.566317"
                                 y3="0.044139"
                                 z3="0.295268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.98372"
                                 y3="1.348281"
                                 z3="0.886278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.989479"
                                 y3="0.23829"
                                 z3="-0.275327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.579155"
                                 y3="1.178741"
                                 z3="1.510401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.668343"
                                 y3="-1.058603"
                                 z3="-0.793239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.48934"
                                 y3="0.888938"
                                 z3="0.446326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.142655"
                                 y3="2.465264"
                                 z3="2.276856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.906779"
                                 y3="-1.677625"
                                 z3="-1.99054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.142018"
                                 y3="-0.781142"
                                 z3="-1.176173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.813516"
                                 y3="0.243318"
                                 z3="0.803041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.770261"
                                 y3="0.165382"
                                 z3="-0.248224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.190575"
                                 y3="-0.305835"
                                 z3="2.065906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.046492"
                                 y3="-0.416629"
                                 z3="-0.101911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.465188"
                                 y3="-0.899018"
                                 z3="2.236458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.381245"
                                 y3="-0.952683"
                                 z3="1.168589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.024109"
                                 y3="-0.466517"
                                 z3="-1.263721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.592065"
                                 y3="-0.740037"
                                 z3="1.082256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.890218"
                                 y3="-0.318953"
                                 z3="-0.501159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.665896"
                                 y3="1.730731"
                                 z3="1.673711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.936772"
                                 y3="2.117752"
                                 z3="0.091799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.633188"
                                 y3="0.683163"
                                 z3="0.513378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.95351"
                                 y3="0.978957"
                                 z3="-1.102585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.588417"
                                 y3="0.349193"
                                 z3="2.238876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.661565"
                                 y3="-1.797428"
                                 z3="0.037784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.106895"
                                 y3="3.331018"
                                 z3="1.590135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.873896"
                                 y3="2.686474"
                                 z3="3.075239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.848172"
                                 y3="2.344523"
                                 z3="2.747684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.876974"
                                 y3="-1.970364"
                                 z3="-1.718535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.425951"
                                 y3="-2.579717"
                                 z3="-2.365702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.841941"
                                 y3="-0.951804"
                                 z3="-2.824586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.197001"
                                 y3="-0.047517"
                                 z3="-2.004053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.652017"
                                 y3="-1.704338"
                                 z3="-1.510092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.70923"
                                 y3="-0.367637"
                                 z3="-0.320809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.457364"
                                 y3="0.588184"
                                 z3="-1.210243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.740895"
                                 y3="-1.320663"
                                 z3="3.212839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.362984"
                                 y3="-1.415053"
                                 z3="1.324417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.964869"
                                 y3="-0.969128"
                                 z3="-0.979945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.596964"
                                 y3="-1.01256"
                                 z3="-2.125195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.278955"
                                 y3="0.549437"
                                 z3="-1.618589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.697197"
                                 y3="-0.69587"
                                 z3="3.945432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1699999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O2/c1-11(2)6-5-7-13(4)16(18)14-10-12(3)8-9-15(14)17/h8-11,13,17H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,18,9,3,5,4,17,16,13,7,15,6,12,14,8,2,1/E:(1,2)/CRV:8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.1/rA:42O1OCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s6;s7;s7;s8;s12;s2s12;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.306425 0.000000 3.274564 4.812056 0.000000 2.812044 4.297830 1.545801 0.000000 4.425733 6.317552 1.545530 2.569917 0.000000 2.432178 2.877587 2.590884 1.546310 3.962774 0.000000 5.469010 7.193497 2.611398 3.977571 1.552747 5.199416 0.000000 1.269948 3.048318 3.173885 2.553542 4.583005 1.535553 5.650764 0.000000 3.302822 3.204906 3.957610 2.563373 5.125534 1.559849 6.505765 2.497011 0.000000 5.260748 7.449358 3.160099 4.596775 2.572844 5.611461 1.548127 5.643706 7.038666 0.000000 6.758970 8.619449 3.953715 5.106818 2.546407 6.481069 1.547689 7.028270 7.645581 2.542277 0.000000 2.395536 2.457889 4.413666 3.955613 5.902343 2.664629 6.801295 1.515756 3.306930 6.649503 8.261800 0.000000 2.746574 3.731014 5.365552 5.028586 6.760187 3.916407 7.558307 2.491693 4.488938 7.142492 9.010311 1.423584 0.000000 3.736454 1.408539 5.087795 4.642452 6.631026 3.191231 7.469011 2.635284 3.628698 7.450791 8.953720 1.427785 2.431723 0.000000 4.153494 4.264252 6.640731 6.360415 8.064479 5.151831 8.765753 3.828629 5.613626 8.271127 10.251470 2.498129 1.410288 2.855895 0.000000 4.857673 2.440396 6.405999 6.046813 7.948245 4.604449 8.680948 3.906025 4.933210 8.533442 10.195997 2.467313 2.790970 1.416190 2.457353 0.000000 5.022080 3.733379 7.072833 6.773988 8.577431 5.409748 9.260402 4.365794 5.777222 8.899268 10.782690 2.856094 2.419235 2.454104 1.419008 1.407971 0.000000 5.053207 5.783461 7.765680 7.551533 9.094968 6.465230 9.721911 5.032460 6.915669 9.041892 11.170902 3.883720 2.551542 4.375060 1.519219 3.855975 2.562375 0.000000 3.954525 4.428620 1.111280 2.183933 2.180119 2.813685 2.816007 3.543024 4.207212 3.471255 4.207654 4.522620 5.598615 4.902014 6.751095 6.168288 6.977086 7.973991 0.000000 2.695708 4.846211 1.106003 2.171035 2.183670 2.829902 2.889701 2.831788 4.303860 2.851449 4.329788 3.966703 4.692400 4.821085 5.950921 6.042466 6.520807 6.957816 1.782443 0.000000 3.862825 4.673328 2.180507 1.109812 2.788907 2.164682 4.228005 3.488639 2.696306 5.155911 5.149249 4.799541 5.974608 5.280788 7.267746 6.694957 7.557648 8.520128 2.541646 3.087546 0.000000 2.544247 5.046551 2.176603 1.107017 2.807270 2.176533 4.281823 2.742570 2.848525 4.756254 5.262645 4.252532 5.107203 5.177438 6.500774 6.548407 7.106644 7.547831 3.094733 2.508246 1.784335 0.000000 5.119418 6.556545 2.174369 2.757013 1.111004 4.204145 2.177667 5.127098 5.143017 3.517186 2.697284 6.468182 7.460509 7.067687 8.770689 8.429473 9.185059 9.886519 2.552509 3.091506 2.512770 3.083251 0.000000 4.269743 6.868593 2.179950 2.823481 1.110962 4.272456 2.181360 4.705968 5.305878 2.801441 2.809436 6.118101 6.826487 7.031344 8.182239 8.349436 8.851983 9.094669 3.095480 2.510668 3.151338 2.605886 1.777862 0.000000 3.249141 2.179807 2.789759 2.185079 4.230926 1.104043 5.274600 2.160120 2.162846 5.745213 6.616849 2.800378 4.183320 2.860381 5.248633 4.241433 5.247660 6.665885 2.557107 3.106267 2.558119 3.091246 4.410108 4.783911 0.000000 5.866625 6.893600 2.801380 4.217379 2.166539 5.262343 1.111984 5.823683 6.603373 2.167522 2.167550 6.832052 7.691973 7.299996 8.817957 8.466724 9.152307 9.862937 2.547906 3.186959 4.371139 4.770330 2.525932 3.083845 5.103265 0.000000 3.170724 4.161236 4.304534 2.819421 5.302770 2.204923 6.764323 2.761802 1.105619 7.235113 7.809291 3.720402 4.656054 4.327982 5.844528 5.574111 6.218617 6.992351 4.796613 4.569031 3.019336 2.658096 5.353305 5.251608 3.089338 7.032480 0.000000 4.261259 3.661158 4.192191 2.795357 5.189100 2.192910 6.586999 3.464207 1.105017 7.342061 7.606049 4.284167 5.539060 4.400414 6.628254 5.690954 6.670479 7.972101 4.320309 4.780808 2.467588 3.217774 4.970781 5.463868 2.498777 6.608930 1.791441 0.000000 3.717918 2.675761 4.792165 3.532272 6.080927 2.219725 7.385888 2.746586 1.103628 7.825471 8.604022 3.021355 4.173553 3.048157 5.096411 4.198891 5.084064 6.436751 4.911557 5.014765 3.725430 3.855005 6.147971 6.304402 2.510780 7.406519 1.795896 1.785985 0.000000 4.613079 6.635678 2.865332 4.312349 2.863331 5.061902 2.212800 4.918770 6.566159 1.104618 3.516947 5.767099 6.214055 6.540084 7.277496 7.550680 7.877367 8.055776 3.072345 2.276587 5.024936 4.568805 3.886763 3.199502 5.126298 2.509846 6.835590 6.977014 7.241690 0.000000 6.280817 8.278186 4.174161 5.654117 3.535724 6.629330 2.201177 6.640719 8.084046 1.106371 2.755856 7.545953 7.987787 8.281793 9.032496 9.288417 9.628352 9.745954 4.316940 3.875244 6.163977 5.856752 4.356425 3.805631 6.671380 2.538550 8.321039 8.363833 8.843711 1.785907 0.000000 5.116437 7.910035 3.514627 4.744880 2.817235 5.828988 2.195613 5.731246 7.168387 1.107544 2.834916 6.824382 7.183798 7.792652 8.362221 8.888818 9.141457 9.015467 4.107364 3.099683 5.367844 4.642967 3.800157 2.589512 6.157650 3.095162 7.196033 7.540179 7.994568 1.786609 1.789342 0.000000 6.733864 9.096386 4.298505 5.296603 2.818392 6.739087 2.196625 7.182511 7.829136 2.811148 1.107526 8.493100 9.140025 9.326453 10.425140 10.586071 11.080807 11.253310 4.795878 4.569546 5.399706 5.218289 3.052354 2.626699 7.043865 3.096588 7.837225 7.849164 8.828099 3.847264 3.111181 2.652794 0.000000 7.581684 9.324759 4.796815 6.070755 3.519596 7.369883 2.205859 7.845484 8.608040 2.787091 1.106297 8.989394 9.688523 9.640280 10.867348 10.818642 11.378628 11.744140 4.912570 5.060826 6.150241 6.277576 3.724280 3.827280 7.418826 2.523189 8.820705 8.584356 9.527579 3.790140 2.540419 3.192292 1.787762 0.000000 7.198928 8.724838 4.208662 5.170288 2.786802 6.581978 2.205865 7.347577 7.608752 3.515366 1.106509 8.618208 9.494742 9.214486 10.758061 10.504321 11.205321 11.771581 4.365583 4.822631 4.972908 5.396644 2.471841 3.165199 6.673094 2.523059 7.805293 7.410254 8.595685 4.382756 3.779980 3.851168 1.788342 1.790094 0.000000 2.303525 4.593708 5.272563 4.969544 6.523670 4.119600 7.325401 2.589940 4.737445 6.800372 8.707789 2.141678 1.096424 3.406405 2.182516 3.886801 3.425555 2.775506 5.702320 4.497462 5.989190 4.831493 7.297659 6.423674 4.607637 7.611035 4.684088 5.819405 4.619460 5.937987 7.664901 6.682732 8.713913 9.398212 9.259111 0.000000 5.848461 2.666351 7.082078 6.731075 8.623011 5.273343 9.318403 4.807135 5.503751 9.256862 10.827118 3.459472 3.889655 2.179180 3.449382 1.098690 2.173572 4.734532 6.706929 6.819577 7.261328 7.334814 9.023729 9.116743 4.741305 8.994977 6.251143 6.113295 4.692313 8.278693 9.970091 9.699791 11.295957 11.422167 11.072490 4.985459 0.000000 6.088943 4.606672 8.127866 7.861428 9.631266 6.486245 10.258609 5.461852 6.802652 9.848167 11.790669 3.952309 3.419530 3.441563 2.182753 2.167889 1.096303 2.777231 7.987309 7.559306 8.630230 8.202835 10.246159 9.920619 6.274391 10.114011 7.246750 7.667241 6.045133 8.801411 10.525999 10.107396 12.107111 12.348213 12.228745 4.345122 2.491229 0.000000 6.089348 6.275628 8.685276 8.487240 10.052034 7.323893 10.635228 5.955508 7.726814 9.948502 12.109936 4.677905 3.468148 4.895147 2.180910 4.074134 2.669145 1.103710 8.804901 7.896477 9.424501 8.550637 10.829539 10.108625 7.419187 10.707145 7.871651 8.750809 7.145354 8.928952 10.605822 9.978803 12.239659 12.649403 12.705473 3.844587 4.759104 2.423055 0.000000 5.044809 6.270134 7.634649 7.612355 8.872071 6.694144 9.360670 5.205862 7.344203 8.530773 10.783318 4.230766 2.871831 4.884209 2.179870 4.507530 3.301384 1.105782 7.876811 6.723252 8.643290 7.576518 9.748501 8.838692 6.912863 9.540171 7.402476 8.405813 7.004884 7.546027 9.161158 8.468055 10.837697 11.287005 11.467422 2.824431 5.415015 3.556489 1.784558 0.000000 5.105010 6.268344 8.091136 7.723921 9.370434 6.671136 10.110180 5.226811 6.945412 9.459168 11.506729 4.238782 2.884259 4.883143 2.180037 4.499907 3.290989 1.105911 8.420824 7.307517 8.680746 7.579694 10.139712 9.256844 7.024685 10.347236 6.858607 8.028483 6.474451 8.536895 10.224235 9.321958 11.497935 12.142461 12.093049 2.851250 5.404221 3.539430 1.784484 1.778087 0.000000 5.276480 0.990109 5.661172 5.204434 7.143231 3.824307 7.943971 4.026696 4.020196 8.222174 9.364369 3.281802 4.413612 1.981961 4.688086 2.467318 3.870520 6.185162 5.157277 5.725713 5.485042 5.997724 7.331747 7.760026 3.037849 7.544335 5.001800 4.336820 3.376305 7.391069 8.992899 8.751039 9.906316 10.024426 9.432739 5.367274 2.259151 4.563436 6.522809 6.735092 6.733359 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6821358 0.1677910 0.1527677</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= 221 221 221 221 221 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12246 NPrTT= 61176 LenC2= 10580 LenP2D= 33227.</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= 228 RedAO= T EigKep= 5.50D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 219 219 219 219 219 MxSgAt= 42 MxSgA2= 42.</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">-773.036475767065</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.133932765335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097456998270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.401302738256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267369972921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-772.056066109431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.345236628825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.330312009397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.274245899966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.501429486274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171117476878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504304100920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002874614645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504715309766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411208846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504826953052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111643286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504911605849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084652797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504910548592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001057258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504912125736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001577144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504912149318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504912198624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504912199820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504912199960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.504912199978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-773.504912200</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">7.703087070179e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.448047845690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.580664011813e+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=346956373.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177322 IEndB=      177322 NGot=   939524096 MDV=   598572104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572104 LenY=   598519679</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=  26106 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">6.57723827e-01 -1.03380885e+00 1.27104795e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002493958 0.032689722 -0.069049387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021248151 -0.011283213 0.010808593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002557739 0.001385902 -0.000847935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000164868 0.001391832 -0.001182419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001421089 -0.004454125 0.001218179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005850480 -0.003959675 0.008658927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004757068 0.000977281 0.002228661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000828661 -0.033201886 0.066427082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003175955 0.007922945 0.000452078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004416455 -0.001852409 0.000695430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148885 -0.003798055 0.001117518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002803131 0.004041052 -0.003444013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002250398 0.001570239 -0.003510507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005156493 -0.001391383 0.004071863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005661095 0.000622425 -0.001978072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002551101 0.001691120 -0.000632336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005619772 -0.003365844 0.000867784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011216540 0.002141594 -0.004868396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002088120 0.001780293 -0.000442521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001463 0.001561301 0.000696527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000958633 -0.000508934 0.002610028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001372328 -0.000712246 0.000254766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000340263 0.000098822 0.002868828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000510535 0.000366016 -0.002808224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000456405 0.007481904 -0.010036112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000895620 0.003345489 -0.002463853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000319035 0.002208452 -0.004441089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004375742 0.000637255 0.004705878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006571559 0.000503269 0.002691612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005785206 -0.000876402 -0.000684035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002265105 -0.007501969 -0.001197849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003776586 0.005295267 -0.004430679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001491504 0.005377443 -0.005566686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002911118 -0.007262574 -0.001729077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002495836 0.002333962 0.007042214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627213 0.001085464 -0.000573052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002264273 -0.006439390 0.004699439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003335630 -0.001854285 0.000352049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001851854 -0.003571264 0.002053662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000515200 0.000848882 -0.004093337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001705824 0.004231145 0.000207620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000619962 0.000444576 -0.000749160</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069049387</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010359630</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">-773.519053998390</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519088490742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034492352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519088393309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000097433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519088583337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519088647875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519088652687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519088653022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519088653024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519088653017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-773.519088653</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.694364503139e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.375987819643e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.545236439794e+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=346956373.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177322 IEndB=      177322 NGot=   939524096 MDV=   598572104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572104 LenY=   598519679</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=  26106 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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.808823 -18.741333 -9.984888 -9.978296 -9.922222 -9.921270 -9.920740 -9.920378 -9.907947 -9.895507 -9.893845 -9.887123 -9.879955 -9.873988 -9.872362 -9.870952 -9.868703 -9.866254 -0.986799 -0.937042 -0.788599 -0.726249 -0.713279 -0.704132 -0.693686 -0.657513 -0.626105 -0.597968 -0.592551 -0.587906 -0.564490 -0.540906 -0.514715 -0.504184 -0.482281 -0.467711 -0.438496 -0.425667 -0.415073 -0.400865 -0.391997 -0.385805 -0.380134 -0.375295 -0.371041 -0.365252 -0.360039 -0.353050 -0.351465 -0.340065 -0.332382 -0.322806 -0.321270 -0.317886 -0.312237 -0.309241 -0.301686 -0.293615 -0.293063 -0.288649 -0.276462 -0.265536 -0.258861 -0.257410 -0.248549 -0.234073 -0.206051 -0.192087 -0.088022 -0.038755 -0.004797 0.018386 0.077961 0.094330 0.097727 0.099097 0.102498 0.113154 0.123433 0.126365 0.126890 0.134012 0.139751 0.140118 0.147640 0.155180 0.157163 0.160760 0.163450 0.167668 0.173956 0.177824 0.178641 0.181319 0.186716 0.189402 0.192548 0.197383 0.201524 0.211535 0.217609 0.221884 0.223694 0.226007 0.236285 0.243582 0.245843 0.255307 0.259914 0.264075 0.270028 0.272890 0.274648 0.285582 0.293900 0.297336 0.301633 0.309626 0.315179 0.317253 0.327988 0.337100 0.344826 0.350844 0.356554 0.359052 0.368058 0.368581 0.383621 0.386966 0.391890 0.394405 0.401478 0.406345 0.409286 0.412871 0.427215 0.431719 0.446881 0.450062 0.459812 0.471503 0.479966 0.481614 0.493742 0.501911 0.515469 0.520835 0.533455 0.539507 0.548552 0.568493 0.575274 0.582814 0.597369 0.626565 0.636716 0.648286 0.692606 0.700951 0.709523 0.721338 0.759854 0.765696 0.807400 0.841994 0.852577 0.860210 0.865483 0.891518 0.906936 0.925606 0.938324 0.963265 0.969542 0.973802 0.978380 1.012082 1.022466 1.035756 1.047016 1.057006 1.061039 1.063851 1.072091 1.084237 1.088065 1.105214 1.111178 1.122812 1.137600 1.144749 1.153797 1.159186 1.176154 1.179613 1.204193 1.218547 1.247298 1.276032 1.282917 1.303024 1.328408 1.340902 1.403528 1.415612 1.440842 1.545310 1.732044 1.745926 22.310841 22.500652 22.525340 22.560555 22.579518 22.611199 22.630903 22.643760 22.648497 22.663548 22.681522 22.688397 22.703227 22.715212 22.722738 22.784908 41.514886 41.572366</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.116588 29.116846 15.955965 15.955735 15.953178 15.954019 15.955141 15.955909 15.953244 15.956032 15.956540 15.960160 15.956753 15.957373 15.958011 15.957621 15.957131 15.957280 2.575477 2.603451 1.553121 1.387130 1.471070 1.519174 1.598104 1.386541 1.586404 1.338146 1.404008 1.534310 1.642664 1.491254 1.401355 1.482061 1.212325 1.557429 1.287810 1.227832 1.360654 0.981034 1.266047 1.145424 1.069360 1.174298 1.019035 1.117788 1.397051 1.749163 1.236413 1.391510 1.278801 1.194074 1.031511 1.648875 1.425524 1.432200 1.323571 1.353117 1.264182 1.394801 1.322383 1.261034 1.121094 1.214002 1.460714 1.357157 1.620120 2.314097 1.742208 1.589634 1.737710 1.495247 1.537543 1.027299 1.080653 1.696409 1.133336 1.123107 1.128135 1.059937 1.070838 1.126149 1.461303 1.145976 1.313595 1.258899 1.387729 0.974979 0.879197 1.127250 1.440072 1.035655 1.112841 1.320632 1.074270 1.112176 1.397471 1.270255 1.166713 1.165894 1.187229 1.292702 1.259040 1.420738 1.552841 1.391001 1.435070 1.246908 1.518242 1.299088 1.525779 1.322947 1.613378 1.345234 1.403877 1.248384 1.643707 1.636033 1.610553 1.586152 1.620430 1.786945 1.495565 1.431406 1.648528 1.740882 1.844097 1.798592 1.585167 1.666467 1.606145 1.775228 1.732575 2.148101 2.009079 1.603277 2.172962 2.220884 2.035206 2.171357 1.907753 2.418784 1.890755 2.385995 2.102141 2.218258 2.242349 1.833027 2.015209 2.162887 2.256089 2.217076 1.789392 1.890895 2.534333 3.218004 2.287928 2.302228 2.198712 2.296337 2.498495 2.408090 2.225854 2.439253 2.634513 2.921256 2.735456 2.791467 2.551765 3.122504 2.784629 2.838050 2.764655 3.087595 3.123998 3.008444 2.845731 2.806615 2.859457 2.927696 3.005747 2.858561 2.613497 2.533332 2.779739 2.727609 2.676666 2.766756 2.811784 2.877473 2.856655 2.645513 2.613720 2.804552 2.681312 2.651387 2.650601 2.866520 2.609129 2.618338 2.690435 2.751119 2.821900 2.787624 2.856589 2.896778 2.991947 2.941832 5.091258 5.123506 57.411036 57.416018 57.413832 57.410858 57.408985 57.405143 57.397084 57.397983 57.397342 57.398009 57.392065 57.387016 57.386674 57.387647 57.379814 57.383980 105.845085 105.843086</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.694364503140D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7804.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T00:44:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.171206 -0.450999 -0.368102 -0.435421 -0.398582 -0.150420 -0.008520 0.056842 -0.764020 -0.724573 -0.737533 0.213269 -0.501530 0.177185 0.481986 -0.402043 -0.416679 -0.824442 0.202716 0.210922 0.196083 0.226761 0.189055 0.196036 0.267571 0.183144 0.235493 0.224768 0.221218 0.224440 0.210643 0.210450 0.212534 0.212367 0.215201 0.269914 0.225688 0.239691 0.223022 0.235736 0.232109 0.359229</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.92127 -9.92074 -9.92038 -9.90795 -9.89551 -9.89385 -9.88712 -9.87995 -9.87399 -9.87236 -9.87095 -9.86870 -9.86625 -0.98680 -0.93704 -0.78860 -0.72625 -0.71328 -0.70413 -0.69369 -0.65751 -0.62611 -0.59797 -0.59255 -0.58791 -0.56449 -0.54091 -0.51471 -0.50418 -0.48228 -0.46771 -0.43850 -0.42567 -0.41507 -0.40087 -0.39200 -0.38581 -0.38013 -0.37530 -0.37104 -0.36525 -0.36004 -0.35305 -0.35147 -0.34006 -0.33238 -0.32281 -0.32127 -0.31789 -0.31224 -0.30924 -0.30169 -0.29361 -0.29306 -0.28865 -0.27646 -0.26554 -0.25886 -0.25741 -0.24855 -0.23407 -0.20605 -0.19209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.08802 -0.03875 -0.00480 0.01839 0.07796 0.09433 0.09773 0.09910 0.10250 0.11315 0.12343 0.12636 0.12689 0.13401 0.13975 0.14012 0.14764 0.15518 0.15716 0.16076 0.16345 0.16767 0.17396 0.17782 0.17864 0.18132 0.18672 0.18940 0.19255 0.19738 0.20152 0.21154 0.21761 0.22188 0.22369 0.22601 0.23628 0.24358 0.24584 0.25531 0.25991 0.26407 0.27003 0.27289 0.27465 0.28558 0.29390 0.29734 0.30163 0.30963 0.31518 0.31725 0.32799 0.33710 0.34483 0.35084 0.35655 0.35905 0.36806 0.36858 0.38362 0.38697 0.39189 0.39441 0.40148 0.40634 0.40929 0.41287 0.42722 0.43172 0.44688 0.45006 0.45981 0.47150 0.47997 0.48161 0.49374 0.50191 0.51547 0.52083 0.53346 0.53951 0.54855 0.56849 0.57527 0.58281 0.59737 0.62657 0.63672 0.64829 0.69261 0.70095 0.70952 0.72134 0.75985 0.76570 0.80740 0.84199 0.85258 0.86021 0.86548 0.89152 0.90694 0.92561 0.93832 0.96326 0.96954 0.97380 0.97838 1.01208 1.02247 1.03576 1.04702 1.05701 1.06104 1.06385 1.07209 1.08424 1.08806 1.10521 1.11118 1.12281 1.13760 1.14475 1.15380 1.15919 1.17615 1.17961 1.20419 1.21855 1.24730 1.27603 1.28292 1.30302 1.32841 1.34090 1.40353 1.41561 1.44084 1.54531 1.73204 1.74593 22.31084 22.50065 22.52534 22.56055 22.57952 22.61120 22.63090 22.64376 22.64850 22.66355 22.68152 22.68840 22.70323 22.71521 22.72274 22.78491 41.51489 41.57237</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="228">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="228">-18.80882 -18.74133 -9.98489 -9.97830 -9.92222 -9.92127 -9.92074 -9.92038 -9.90795 -9.89551 -9.89385 -9.88712 -9.87995 -9.87399 -9.87236 -9.87095 -9.86870 -9.86625 -0.98680 -0.93704 -0.78860 -0.72625 -0.71328 -0.70413 -0.69369 -0.65751 -0.62611 -0.59797 -0.59255 -0.58791 -0.56449 -0.54091 -0.51471 -0.50418 -0.48228 -0.46771 -0.43850 -0.42567 -0.41507 -0.40087 -0.39200 -0.38581 -0.38013 -0.37530 -0.37104 -0.36525 -0.36004 -0.35305 -0.35147 -0.34006 -0.33238 -0.32281 -0.32127 -0.31789 -0.31224 -0.30924 -0.30169 -0.29361 -0.29306 -0.28865 -0.27646 -0.26554 -0.25886 -0.25741 -0.24855 -0.23407 -0.20605 -0.19209 -0.08802 -0.03875 -0.00480 0.01839 0.07796 0.09433 0.09773 0.09910 0.10250 0.11315 0.12343 0.12636 0.12689 0.13401 0.13975 0.14012 0.14764 0.15518 0.15716 0.16076 0.16345 0.16767 0.17396 0.17782 0.17864 0.18132 0.18672 0.18940 0.19255 0.19738 0.20152 0.21154 0.21761 0.22188 0.22369 0.22601 0.23628 0.24358 0.24584 0.25531 0.25991 0.26407 0.27003 0.27289 0.27465 0.28558 0.29390 0.29734 0.30163 0.30963 0.31518 0.31725 0.32799 0.33710 0.34483 0.35084 0.35655 0.35905 0.36806 0.36858 0.38362 0.38697 0.39189 0.39441 0.40148 0.40634 0.40929 0.41287 0.42722 0.43172 0.44688 0.45006 0.45981 0.47150 0.47997 0.48161 0.49374 0.50191 0.51547 0.52083 0.53346 0.53951 0.54855 0.56849 0.57527 0.58281 0.59737 0.62657 0.63672 0.64829 0.69261 0.70095 0.70952 0.72134 0.75985 0.76570 0.80740 0.84199 0.85258 0.86021 0.86548 0.89152 0.90694 0.92561 0.93832 0.96326 0.96954 0.97380 0.97838 1.01208 1.02247 1.03576 1.04702 1.05701 1.06104 1.06385 1.07209 1.08424 1.08806 1.10521 1.11118 1.12281 1.13760 1.14475 1.15380 1.15919 1.17615 1.17961 1.20419 1.21855 1.24730 1.27603 1.28292 1.30302 1.32841 1.34090 1.40353 1.41561 1.44084 1.54531 1.73204 1.74593 22.31084 22.50065 22.52534 22.56055 22.57952 22.61120 22.63090 22.64376 22.64850 22.66355 22.68152 22.68840 22.70323 22.71521 22.72274 22.78491 41.51489 41.57237</array>
                        <matrix cols="228"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                  </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">2.9725 -1.8459 3.3832</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8671</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.9449 -112.3760 -98.1580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2209 3.7678 -2.8522</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8814 -9.5497 4.6683 -5.2209 3.7678 -2.8522</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">109.7926 -13.7353 -73.8230 6.1734 -27.9606 -30.7769 44.3243 -25.0236 -39.3401 -15.2771</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7521.5736 -957.7765 -1406.5899 -161.7159 -610.7244 -21.0095 -209.4059 -454.8886 -298.6320 -1431.9440 -1464.9131 -423.3222 -122.6686 -186.9614 -76.1759</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">-773.5190887</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.176E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.031E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.6292116,-7.0999581,3.4707465,-3.8816331,2.8013028,-2.1205047</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H24O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1694739 -0.7262285 1.3310414</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.29439424"
                        y3="1.23924748"
                        z3="-0.75868349">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018072 0.000006976 -0.000003125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004818 -0.000003568 0.000002733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002409 -0.000009060 0.000001775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017869 0.000006979 0.000003878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002189 0.000001146 -0.000003874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000046787 0.000043622 0.000024110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004240 -0.000006740 -0.000000852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001273 -0.000018284 0.000015735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000026979 -0.000025843 -0.000004366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000942 0.000001747 -0.000004487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001503 0.000000365 0.000000681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013487 0.000007591 -0.000024602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003155 0.000002364 0.000001352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000032920 -0.000018405 -0.000000385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012202 -0.000006907 0.000018672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025719 0.000004984 0.000017954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010641 0.000008228 -0.000026646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005213 0.000009020 -0.000002053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003610 0.000001986 -0.000005168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005853 -0.000011157 -0.000005728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001027 -0.000001010 0.000001182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000930 -0.000001823 0.000002819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001443 -0.000003351 0.000002185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000424 -0.000003109 0.000001776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009288 -0.000009754 -0.000006558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001562 -0.000000744 -0.000000864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002152 0.000003740 0.000002111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003384 -0.000002261 0.000001930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003130 0.000007590 -0.000000591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002777 0.000000798 0.000001934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001350 0.000000723 -0.000001274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000883 -0.000000690 -0.000000105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001591 -0.000001356 0.000002660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000056 -0.000001570 0.000000459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000576 -0.000002662 0.000000859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000938 0.000003659 0.000000465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004969 0.000001327 -0.000006167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000058 0.000001630 -0.000000533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001892 0.000005767 -0.000003680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000009 0.000005063 -0.000002352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000013 0.000004832 -0.000000944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001372 -0.000001843 -0.000000919</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.2941806"
                        y3="-0.26271191"
                        z3="3.15153886"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.56631718"
                        y3="0.04413895"
                        z3="0.29526816"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.98371989"
                        y3="1.34828143"
                        z3="0.8862776"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.9894787"
                        y3="0.23829047"
                        z3="-0.27532708"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57915498"
                        y3="1.17874086"
                        z3="1.51040059"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.66834322"
                        y3="-1.0586031"
                        z3="-0.79323906"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.48933966"
                        y3="0.88893818"
                        z3="0.44632575"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14265514"
                        y3="2.46526411"
                        z3="2.27685625"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.90677881"
                        y3="-1.67762519"
                        z3="-1.99053957"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.14201811"
                        y3="-0.78114176"
                        z3="-1.17617256"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.81351632"
                        y3="0.24331751"
                        z3="0.80304117"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.77026057"
                        y3="0.16538166"
                        z3="-0.24822374"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.19057483"
                        y3="-0.30583485"
                        z3="2.06590591"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0464921"
                        y3="-0.41662938"
                        z3="-0.10191112"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.46518831"
                        y3="-0.89901802"
                        z3="2.23645776"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.38124527"
                        y3="-0.9526825"
                        z3="1.16858909"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.0241094"
                        y3="-0.46651677"
                        z3="-1.26372094"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.59206521"
                        y3="-0.74003662"
                        z3="1.08225555"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89021801"
                        y3="-0.31895341"
                        z3="-0.50115885"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.66589566"
                        y3="1.73073084"
                        z3="1.67371099"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.93677189"
                        y3="2.11775215"
                        z3="0.09179885"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.63318849"
                        y3="0.68316338"
                        z3="0.51337824"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.95350955"
                        y3="0.97895653"
                        z3="-1.10258508"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.58841729"
                        y3="0.34919309"
                        z3="2.23887573"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.66156473"
                        y3="-1.79742834"
                        z3="0.03778445"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.10689487"
                        y3="3.33101814"
                        z3="1.59013543"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.87389577"
                        y3="2.6864742"
                        z3="3.07523931"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.84817228"
                        y3="2.34452327"
                        z3="2.74768356"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.87697427"
                        y3="-1.97036363"
                        z3="-1.7185346"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.42595066"
                        y3="-2.57971743"
                        z3="-2.36570174"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.8419408"
                        y3="-0.95180416"
                        z3="-2.82458563"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.19700124"
                        y3="-0.04751715"
                        z3="-2.00405331"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.6520167"
                        y3="-1.70433844"
                        z3="-1.51009154"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.70923002"
                        y3="-0.36763727"
                        z3="-0.32080937"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.45736386"
                        y3="0.58818355"
                        z3="-1.21024267"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.7408952"
                        y3="-1.32066288"
                        z3="3.21283888"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.36298419"
                        y3="-1.41505345"
                        z3="1.32441661"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.96486904"
                        y3="-0.96912805"
                        z3="-0.97994489"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.59696427"
                        y3="-1.0125599"
                        z3="-2.1251955"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.27895527"
                        y3="0.54943673"
                        z3="-1.61858946"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.69719678"
                        y3="-0.6958703"
                        z3="3.94543245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1699999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24O2/c1-11(2)6-5-7-13(4)16(18)14-10-12(3)8-9-15(14)17/h8-11,13,17H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,18,9,3,5,4,17,16,13,7,15,6,12,14,8,2,1/E:(1,2)/CRV:8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.1/rA:42O1OCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s6;s7;s7;s8;s12;s2s12;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s18;s18;s18;s2;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297007</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.29439"
                        y3="1.23925"
                        z3="-0.75868"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.29418"
                        y3="-0.26271"
                        z3="3.15154"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.56632"
                        y3="0.04414"
                        z3="0.29527"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.98372"
                        y3="1.34828"
                        z3="0.88628"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.98948"
                        y3="0.23829"
                        z3="-0.27533"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57916"
                        y3="1.17874"
                        z3="1.5104"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.66834"
                        y3="-1.0586"
                        z3="-0.79324"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.48934"
                        y3="0.88894"
                        z3="0.44633"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14266"
                        y3="2.46526"
                        z3="2.27686"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.90678"
                        y3="-1.67763"
                        z3="-1.99054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.14202"
                        y3="-0.78114"
                        z3="-1.17617"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.81352"
                        y3="0.24332"
                        z3="0.80304"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.77026"
                        y3="0.16538"
                        z3="-0.24822"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.19057"
                        y3="-0.30584"
                        z3="2.06591"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.04649"
                        y3="-0.41663"
                        z3="-0.10191"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.46519"
                        y3="-0.89902"
                        z3="2.23646"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.38124"
                        y3="-0.95268"
                        z3="1.16859"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.02411"
                        y3="-0.46652"
                        z3="-1.26372"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.59207"
                        y3="-0.74004"
                        z3="1.08226"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89022"
                        y3="-0.31895"
                        z3="-0.50116"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6659"
                        y3="1.73073"
                        z3="1.67371"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.93677"
                        y3="2.11775"
                        z3="0.0918"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.63319"
                        y3="0.68316"
                        z3="0.51338"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.95351"
                        y3="0.97896"
                        z3="-1.10258"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.58842"
                        y3="0.34919"
                        z3="2.23888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.66157"
                        y3="-1.79743"
                        z3="0.03778"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.1069"
                        y3="3.33102"
                        z3="1.59014"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.8739"
                        y3="2.68647"
                        z3="3.07524"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.84817"
                        y3="2.34452"
                        z3="2.74768"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.87697"
                        y3="-1.97036"
                        z3="-1.71854"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.42595"
                        y3="-2.57972"
                        z3="-2.3657"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.84194"
                        y3="-0.9518"
                        z3="-2.82459"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.1970"
                        y3="-0.04752"
                        z3="-2.00405"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.65202"
                        y3="-1.70434"
                        z3="-1.51009"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.70923"
                        y3="-0.36764"
                        z3="-0.32081"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.45736"
                        y3="0.58818"
                        z3="-1.21024"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.7409"
                        y3="-1.32066"
                        z3="3.21284"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.36298"
                        y3="-1.41505"
                        z3="1.32442"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.96487"
                        y3="-0.96913"
                        z3="-0.97995"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.59696"
                        y3="-1.01256"
                        z3="-2.1252"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.27895"
                        y3="0.54944"
                        z3="-1.61859"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.6972"
                        y3="-0.69587"
                        z3="3.94543"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C16H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1699999999999</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/C16H24O2/c1-11(2)6-5-7-13(4)16(18)14-10-12(3)8-9-15(14)17/h8-11,13,17H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,18,9,3,5,4,17,16,13,7,15,6,12,14,8,2,1/E:(1,2)/CRV:8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.1/rA:42O1OCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s6;s7;s7;s8;s12;s2s12;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s18;s18;s18;s2;/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-29664.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=000297007-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297007</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000150 0.000045 0.126537 0.026700</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.007989e-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">1287.7958680679</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.294394"
                                 y3="1.239247"
                                 z3="-0.758683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.294181"
                                 y3="-0.262712"
                                 z3="3.151539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.566317"
                                 y3="0.044139"
                                 z3="0.295268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.98372"
                                 y3="1.348281"
                                 z3="0.886278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.989479"
                                 y3="0.23829"
                                 z3="-0.275327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.579155"
                                 y3="1.178741"
                                 z3="1.510401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.668343"
                                 y3="-1.058603"
                                 z3="-0.793239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.48934"
                                 y3="0.888938"
                                 z3="0.446326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.142655"
                                 y3="2.465264"
                                 z3="2.276856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.906779"
                                 y3="-1.677625"
                                 z3="-1.99054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.142018"
                                 y3="-0.781142"
                                 z3="-1.176173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.813516"
                                 y3="0.243318"
                                 z3="0.803041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.770261"
                                 y3="0.165382"
                                 z3="-0.248224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.190575"
                                 y3="-0.305835"
                                 z3="2.065906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.046492"
                                 y3="-0.416629"
                                 z3="-0.101911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.465188"
                                 y3="-0.899018"
                                 z3="2.236458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.381245"
                                 y3="-0.952683"
                                 z3="1.168589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.024109"
                                 y3="-0.466517"
                                 z3="-1.263721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.592065"
                                 y3="-0.740037"
                                 z3="1.082256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.890218"
                                 y3="-0.318953"
                                 z3="-0.501159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.665896"
                                 y3="1.730731"
                                 z3="1.673711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.936772"
                                 y3="2.117752"
                                 z3="0.091799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.633188"
                                 y3="0.683163"
                                 z3="0.513378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.95351"
                                 y3="0.978957"
                                 z3="-1.102585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.588417"
                                 y3="0.349193"
                                 z3="2.238876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.661565"
                                 y3="-1.797428"
                                 z3="0.037784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.106895"
                                 y3="3.331018"
                                 z3="1.590135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.873896"
                                 y3="2.686474"
                                 z3="3.075239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.848172"
                                 y3="2.344523"
                                 z3="2.747684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.876974"
                                 y3="-1.970364"
                                 z3="-1.718535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.425951"
                                 y3="-2.579717"
                                 z3="-2.365702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.841941"
                                 y3="-0.951804"
                                 z3="-2.824586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.197001"
                                 y3="-0.047517"
                                 z3="-2.004053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.652017"
                                 y3="-1.704338"
                                 z3="-1.510092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.70923"
                                 y3="-0.367637"
                                 z3="-0.320809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.457364"
                                 y3="0.588184"
                                 z3="-1.210243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.740895"
                                 y3="-1.320663"
                                 z3="3.212839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.362984"
                                 y3="-1.415053"
                                 z3="1.324417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.964869"
                                 y3="-0.969128"
                                 z3="-0.979945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.596964"
                                 y3="-1.01256"
                                 z3="-2.125195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.278955"
                                 y3="0.549437"
                                 z3="-1.618589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.697197"
                                 y3="-0.69587"
                                 z3="3.945432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1699999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O2/c1-11(2)6-5-7-13(4)16(18)14-10-12(3)8-9-15(14)17/h8-11,13,17H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,18,9,3,5,4,17,16,13,7,15,6,12,14,8,2,1/E:(1,2)/CRV:8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.1/rA:42O1OCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s6;s7;s7;s8;s12;s2s12;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.306424 0.000000 3.274563 4.812056 0.000000 2.812043 4.297830 1.545800 0.000000 4.425733 6.317553 1.545530 2.569917 0.000000 2.432178 2.877587 2.590885 1.546311 3.962775 0.000000 5.469010 7.193498 2.611398 3.977571 1.552746 5.199416 0.000000 1.269948 3.048318 3.173885 2.553543 4.583006 1.535553 5.650764 0.000000 3.302821 3.204906 3.957610 2.563372 5.125535 1.559848 6.505765 2.497010 0.000000 5.260748 7.449358 3.160099 4.596775 2.572844 5.611461 1.548127 5.643707 7.038667 0.000000 6.758970 8.619450 3.953715 5.106818 2.546407 6.481070 1.547689 7.028270 7.645582 2.542276 0.000000 2.395535 2.457889 4.413665 3.955613 5.902343 2.664629 6.801294 1.515755 3.306929 6.649503 8.261799 0.000000 2.746575 3.731014 5.365552 5.028586 6.760187 3.916407 7.558307 2.491693 4.488938 7.142493 9.010312 1.423585 0.000000 3.736453 1.408539 5.087795 4.642452 6.631026 3.191231 7.469011 2.635284 3.628698 7.450791 8.953720 1.427785 2.431723 0.000000 4.153494 4.264252 6.640730 6.360415 8.064479 5.151831 8.765752 3.828629 5.613626 8.271127 10.251470 2.498129 1.410287 2.855895 0.000000 4.857672 2.440395 6.405998 6.046812 7.948245 4.604449 8.680948 3.906025 4.933210 8.533442 10.195997 2.467314 2.790970 1.416189 2.457353 0.000000 5.022080 3.733378 7.072833 6.773988 8.577431 5.409748 9.260401 4.365794 5.777222 8.899268 10.782690 2.856095 2.419235 2.454104 1.419008 1.407972 0.000000 5.053207 5.783461 7.765680 7.551533 9.094968 6.465230 9.721911 5.032460 6.915669 9.041892 11.170902 3.883720 2.551541 4.375060 1.519219 3.855975 2.562375 0.000000 3.954525 4.428620 1.111281 2.183933 2.180120 2.813685 2.816007 3.543025 4.207212 3.471256 4.207655 4.522620 5.598616 4.902014 6.751095 6.168288 6.977086 7.973991 0.000000 2.695707 4.846211 1.106003 2.171035 2.183670 2.829902 2.889701 2.831788 4.303860 2.851449 4.329788 3.966703 4.692400 4.821086 5.950921 6.042466 6.520807 6.957815 1.782443 0.000000 3.862825 4.673329 2.180508 1.109812 2.788907 2.164683 4.228004 3.488639 2.696306 5.155911 5.149249 4.799541 5.974609 5.280789 7.267747 6.694957 7.557649 8.520128 2.541646 3.087546 0.000000 2.544247 5.046551 2.176602 1.107017 2.807270 2.176533 4.281822 2.742570 2.848525 4.756254 5.262645 4.252532 5.107203 5.177438 6.500774 6.548407 7.106644 7.547830 3.094733 2.508246 1.784335 0.000000 5.119417 6.556545 2.174369 2.757012 1.111004 4.204145 2.177667 5.127098 5.143017 3.517186 2.697284 6.468181 7.460509 7.067687 8.770688 8.429472 9.185058 9.886518 2.552509 3.091505 2.512769 3.083251 0.000000 4.269743 6.868593 2.179950 2.823482 1.110962 4.272456 2.181360 4.705969 5.305878 2.801442 2.809436 6.118101 6.826488 7.031345 8.182239 8.349436 8.851983 9.094669 3.095481 2.510669 3.151338 2.605886 1.777862 0.000000 3.249140 2.179807 2.789760 2.185079 4.230926 1.104043 5.274600 2.160120 2.162846 5.745213 6.616850 2.800377 4.183321 2.860381 5.248633 4.241433 5.247660 6.665885 2.557107 3.106267 2.558120 3.091246 4.410108 4.783912 0.000000 5.866625 6.893601 2.801380 4.217378 2.166538 5.262343 1.111984 5.823684 6.603373 2.167522 2.167549 6.832052 7.691974 7.299997 8.817958 8.466724 9.152307 9.862937 2.547907 3.186960 4.371139 4.770330 2.525931 3.083845 5.103266 0.000000 3.170723 4.161237 4.304534 2.819421 5.302770 2.204923 6.764322 2.761802 1.105620 7.235113 7.809291 3.720401 4.656054 4.327982 5.844527 5.574111 6.218617 6.992351 4.796613 4.569031 3.019336 2.658096 5.353305 5.251607 3.089338 7.032480 0.000000 4.261259 3.661158 4.192191 2.795357 5.189100 2.192909 6.586999 3.464207 1.105017 7.342061 7.606049 4.284166 5.539061 4.400415 6.628254 5.690954 6.670479 7.972101 4.320308 4.780808 2.467588 3.217773 4.970781 5.463868 2.498776 6.608929 1.791441 0.000000 3.717918 2.675761 4.792165 3.532272 6.080928 2.219725 7.385888 2.746586 1.103628 7.825471 8.604022 3.021355 4.173553 3.048158 5.096411 4.198891 5.084065 6.436751 4.911557 5.014765 3.725431 3.855005 6.147971 6.304403 2.510780 7.406519 1.795897 1.785985 0.000000 4.613079 6.635679 2.865333 4.312349 2.863332 5.061903 2.212800 4.918770 6.566159 1.104618 3.516947 5.767099 6.214056 6.540084 7.277496 7.550680 7.877366 8.055776 3.072346 2.276587 5.024937 4.568805 3.886763 3.199503 5.126299 2.509846 6.835590 6.977014 7.241690 0.000000 6.280816 8.278186 4.174161 5.654117 3.535723 6.629330 2.201177 6.640719 8.084046 1.106371 2.755855 7.545953 7.987787 8.281794 9.032496 9.288418 9.628352 9.745954 4.316940 3.875244 6.163977 5.856752 4.356425 3.805631 6.671381 2.538550 8.321038 8.363833 8.843711 1.785908 0.000000 5.116437 7.910036 3.514628 4.744880 2.817235 5.828988 2.195613 5.731247 7.168388 1.107544 2.834915 6.824382 7.183799 7.792653 8.362221 8.888818 9.141457 9.015467 4.107365 3.099683 5.367844 4.642967 3.800157 2.589512 6.157650 3.095162 7.196033 7.540179 7.994568 1.786610 1.789341 0.000000 6.733863 9.096386 4.298505 5.296603 2.818392 6.739087 2.196625 7.182511 7.829135 2.811148 1.107526 8.493100 9.140025 9.326453 10.425140 10.586070 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4.607637 7.611036 4.684088 5.819405 4.619460 5.937987 7.664901 6.682732 8.713913 9.398212 9.259111 0.000000 5.848461 2.666351 7.082078 6.731075 8.623011 5.273343 9.318402 4.807134 5.503750 9.256862 10.827118 3.459473 3.889655 2.179179 3.449382 1.098690 2.173572 4.734532 6.706929 6.819578 7.261328 7.334814 9.023728 9.116743 4.741304 8.994977 6.251143 6.113295 4.692313 8.278693 9.970091 9.699792 11.295957 11.422167 11.072490 4.985459 0.000000 6.088942 4.606672 8.127866 7.861427 9.631266 6.486245 10.258608 5.461852 6.802651 9.848167 11.790669 3.952310 3.419530 3.441562 2.182754 2.167889 1.096303 2.777232 7.987308 7.559306 8.630230 8.202835 10.246158 9.920619 6.274390 10.114011 7.246749 7.667240 6.045133 8.801411 10.526000 10.107397 12.107110 12.348213 12.228745 4.345122 2.491229 0.000000 6.089348 6.275628 8.685276 8.487240 10.052034 7.323893 10.635227 5.955508 7.726814 9.948503 12.109936 4.677905 3.468148 4.895147 2.180910 4.074134 2.669145 1.103710 8.804901 7.896477 9.424502 8.550637 10.829538 10.108626 7.419187 10.707145 7.871651 8.750809 7.145354 8.928952 10.605822 9.978804 12.239659 12.649403 12.705473 3.844587 4.759104 2.423056 0.000000 5.044809 6.270133 7.634648 7.612355 8.872071 6.694144 9.360670 5.205861 7.344202 8.530773 10.783317 4.230766 2.871831 4.884209 2.179870 4.507530 3.301383 1.105782 7.876811 6.723252 8.643290 7.576518 9.748500 8.838692 6.912862 9.540171 7.402475 8.405812 7.004884 7.546026 9.161158 8.468055 10.837696 11.287005 11.467422 2.824430 5.415015 3.556488 1.784558 0.000000 5.105010 6.268344 8.091135 7.723921 9.370434 6.671136 10.110180 5.226810 6.945411 9.459168 11.506728 4.238781 2.884258 4.883143 2.180037 4.499907 3.290989 1.105912 8.420823 7.307516 8.680746 7.579694 10.139711 9.256844 7.024684 10.347236 6.858606 8.028482 6.474451 8.536894 10.224235 9.321958 11.497935 12.142461 12.093049 2.851249 5.404220 3.539430 1.784484 1.778088 0.000000 5.276479 0.990108 5.661171 5.204433 7.143231 3.824307 7.943971 4.026696 4.020195 8.222174 9.364369 3.281802 4.413612 1.981960 4.688086 2.467317 3.870520 6.185161 5.157276 5.725713 5.485042 5.997723 7.331746 7.760026 3.037848 7.544335 5.001800 4.336820 3.376305 7.391069 8.992899 8.751040 9.906316 10.024426 9.432739 5.367274 2.259150 4.563435 6.522809 6.735091 6.733358 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.167698"
                                 y3="-0.515994"
                                 z3="-1.626094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.858451"
                                 y3="1.955084"
                                 z3="1.469132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.466025"
                                 y3="0.324683"
                                 z3="0.128764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.754579"
                                 y3="1.353615"
                                 z3="-0.779334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.967109"
                                 y3="0.177467"
                                 z3="-0.20849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.261087"
                                 y3="1.561936"
                                 z3="-0.437043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.75905"
                                 y3="-0.768111"
                                 z3="0.734764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.580031"
                                 y3="0.319252"
                                 z3="-0.762895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.33982"
                                 y3="2.759208"
                                 z3="-1.236153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.251431"
                                 y3="-2.228596"
                                 z3="0.657273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.272397"
                                 y3="-0.705114"
                                 z3="0.416717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.933879"
                                 y3="0.084164"
                                 z3="-0.123096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.672199"
                                 y3="-1.026555"
                                 z3="-0.620871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.531749"
                                 y3="0.842068"
                                 z3="0.928904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.940452"
                                 y3="-1.403861"
                                 z3="-0.132931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.802771"
                                 y3="0.480569"
                                 z3="1.438231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.498516"
                                 y3="-0.625665"
                                 z3="0.914236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.678904"
                                 y3="-2.599994"
                                 z3="-0.709108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.358717"
                                 y3="0.631827"
                                 z3="1.191351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.960929"
                                 y3="-0.65346"
                                 z3="0.022204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.266936"
                                 y3="2.334339"
                                 z3="-0.693586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.842806"
                                 y3="1.029259"
                                 z3="-1.834083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.440146"
                                 y3="1.182325"
                                 z3="-0.179747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.072933"
                                 y3="-0.186923"
                                 z3="-1.252645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.149643"
                                 y3="1.794137"
                                 z3="0.636537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.610511"
                                 y3="-0.407142"
                                 z3="1.775987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.263064"
                                 y3="2.575563"
                                 z3="-2.323709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.222032"
                                 y3="3.680973"
                                 z3="-1.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.399144"
                                 y3="2.93191"
                                 z3="-0.979244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.195154"
                                 y3="-2.316051"
                                 z3="0.968421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.851222"
                                 y3="-2.890869"
                                 z3="1.309731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.330516"
                                 y3="-2.611014"
                                 z3="-0.379142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.467772"
                                 y3="-1.057359"
                                 z3="-0.614965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.855813"
                                 y3="-1.343596"
                                 z3="1.106542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.658371"
                                 y3="0.328626"
                                 z3="0.498985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.191659"
                                 y3="-1.597244"
                                 z3="-1.424327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.24955"
                                 y3="1.070731"
                                 z3="2.250152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.482009"
                                 y3="-0.885667"
                                 z3="1.322915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.645568"
                                 y3="-2.761884"
                                 z3="-0.201636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.084809"
                                 y3="-3.526899"
                                 z3="-0.605902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.883275"
                                 y3="-2.464939"
                                 z3="-1.787548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.395376"
                                 y3="2.36024"
                                 z3="2.19568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1699999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O2/c1-11(2)6-5-7-13(4)16(18)14-10-12(3)8-9-15(14)17/h8-11,13,17H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,18,9,3,5,4,17,16,13,7,15,6,12,14,8,2,1/E:(1,2)/CRV:8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.1/rA:42O1OCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s6;s7;s7;s8;s12;s2s12;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6821358 0.1677910 0.1527677</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= 12246 NPrTT= 61176 LenC2= 10580 LenP2D= 33227.</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= 228 RedAO= T EigKep= 5.50D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 219 219 219 219 219 MxSgAt= 42 MxSgA2= 42.</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">-773.065440248121</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.110562692579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045122444458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.359628967872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249066275293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.554989163397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.804639804475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.125426847275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.570437683878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.487926792520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.362499945245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.513552404576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025625612056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.518179507140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004627102564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.518862399001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000682891861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.518873363987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010964985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519049518294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176154308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519049555922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519049951821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519049989912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519050017808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519050021849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519050021925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.519050021940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-773.519050022</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.694366088690e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.375988044423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.545236517464e+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=346956757.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177706 IEndB=      177706 NGot=   939524096 MDV=   598571720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571720 LenY=   598519295</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=  26106 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523444 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=346791297.</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= 26106 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.17D+02 9.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 9.74D+01 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.45D-01 7.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.07D-04 8.08D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.31D-08 8.41D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 5.07D-13 5.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 4.31D-16 1.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 571 with 129 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 182.50 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">223.200 -20.210 174.990 19.519 17.222 149.306</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">341.200 -33.598 310.815 60.999 72.374 293.177</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">PT3061.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T00:57:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.80882 -18.74133 -9.98489 -9.97829 -9.92222 -9.92127 -9.92074 -9.92038 -9.90794 -9.89551 -9.89384 -9.88712 -9.87996 -9.87399 -9.87236 -9.87095 -9.86870 -9.86625 -0.98680 -0.93704 -0.78859 -0.72625 -0.71328 -0.70413 -0.69369 -0.65751 -0.62611 -0.59797 -0.59255 -0.58790 -0.56449 -0.54091 -0.51471 -0.50418 -0.48228 -0.46771 -0.43850 -0.42566 -0.41507 -0.40086 -0.39200 -0.38581 -0.38013 -0.37530 -0.37104 -0.36525 -0.36004 -0.35305 -0.35146 -0.34006 -0.33238 -0.32281 -0.32127 -0.31789 -0.31224 -0.30924 -0.30168 -0.29361 -0.29306 -0.28865 -0.27646 -0.26553 -0.25886 -0.25741 -0.24855 -0.23408 -0.20606 -0.19208</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.08802 -0.03875 -0.00480 0.01839 0.07798 0.09433 0.09773 0.09910 0.10250 0.11315 0.12344 0.12637 0.12689 0.13401 0.13975 0.14012 0.14764 0.15518 0.15715 0.16076 0.16345 0.16767 0.17396 0.17783 0.17864 0.18131 0.18670 0.18940 0.19254 0.19739 0.20152 0.21155 0.21761 0.22188 0.22369 0.22601 0.23629 0.24358 0.24583 0.25529 0.25991 0.26407 0.27002 0.27289 0.27464 0.28559 0.29390 0.29735 0.30164 0.30961 0.31518 0.31725 0.32802 0.33710 0.34482 0.35085 0.35655 0.35907 0.36808 0.36860 0.38361 0.38699 0.39189 0.39437 0.40152 0.40635 0.40929 0.41288 0.42724 0.43172 0.44685 0.45006 0.45979 0.47151 0.47997 0.48162 0.49375 0.50189 0.51547 0.52075 0.53346 0.53949 0.54852 0.56850 0.57530 0.58281 0.59737 0.62656 0.63670 0.64827 0.69257 0.70096 0.70952 0.72134 0.75986 0.76570 0.80741 0.84200 0.85258 0.86021 0.86549 0.89152 0.90694 0.92561 0.93833 0.96327 0.96955 0.97380 0.97838 1.01207 1.02247 1.03575 1.04702 1.05701 1.06104 1.06385 1.07210 1.08424 1.08806 1.10519 1.11118 1.12278 1.13760 1.14476 1.15380 1.15918 1.17617 1.17961 1.20419 1.21854 1.24731 1.27602 1.28292 1.30302 1.32842 1.34090 1.40353 1.41562 1.44082 1.54532 1.73204 1.74589 22.31084 22.50065 22.52534 22.56055 22.57952 22.61120 22.63090 22.64376 22.64850 22.66355 22.68152 22.68840 22.70323 22.71521 22.72274 22.78491 41.51488 41.57237</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.232843 -0.448929 -0.399769 -0.405710 -0.373945 -0.158639 -0.022992 0.121369 -0.739387 -0.714751 -0.717713 0.158812 -0.472173 0.180228 0.455409 -0.389450 -0.404653 -0.807067 0.176363 0.236623 0.183359 0.219591 0.181091 0.193626 0.263690 0.188656 0.223920 0.218453 0.236397 0.224682 0.205110 0.205765 0.206737 0.209537 0.210634 0.286298 0.212864 0.236310 0.219959 0.235577 0.235242 0.361718</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.232843 -0.087211 0.013217 -0.002760 0.000772 0.105051 0.165663 0.121369 -0.060618 -0.079194 -0.090804 0.158812 -0.185874 0.180228 0.455409 -0.176585 -0.168343 -0.116288</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">1.38508764e+00 5.92106149e-01 1.18243105e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.23200377e+02 -2.02103451e+01 1.74989586e+02 1.95194213e+01 1.72221094e+01 1.49306483e+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">-32.1695 -14.1085 -4.4457 -0.0002 0.0001 0.0006 2.0406 9.5231 27.8393</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">-32.0459 8.6165 27.4223 34.2872 49.7363 92.7941 107.7591 119.9065 125.2230 149.7762 153.1464 186.6931 205.4790 208.8053 220.6596 237.8837 246.2720 295.1196 314.7196 329.3990 340.9951 376.8232 378.4520 385.8177 405.7432 438.3609 452.9528 467.7323 486.6307 535.0021 543.0565 639.3149 680.6596 692.9747 738.5879 743.3244 763.3392 802.2976 805.1453 840.5271 851.5258 909.2026 913.5455 921.7328 933.5104 950.3379 965.8375 978.1952 987.4108 1002.2543 1020.1806 1034.9923 1052.8053 1067.6567 1071.8227 1089.2123 1108.7922 1135.0412 1149.5014 1170.6464 1174.8308 1177.7962 1201.6073 1232.0231 1242.8334 1244.4543 1270.8647 1272.1593 1290.7724 1298.0438 1307.0029 1329.2634 1338.1970 1353.4944 1357.1481 1374.7374 1380.5723 1386.6030 1391.4487 1395.0851 1404.0188 1449.6457 1455.3546 1468.3921 1470.0727 1471.7235 1473.2242 1475.5106 1477.6964 1478.4017 1481.4142 1488.3208 1494.0715 1558.1503 1592.6265 1622.3606 2944.1836 2949.5189 2956.4517 2963.5449 2970.0412 2971.3305 2979.8866 2981.2853 2999.1662 3023.4466 3037.5160 3052.7243 3056.0969 3059.8570 3062.6795 3065.5145 3074.6194 3079.5960 3083.9603 3090.2683 3104.7196 3136.7132 3141.3240 3563.8312</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">1.0250 4.3681 3.4239 3.3214 4.0685 3.0780 3.0699 3.9722 1.8718 3.9494 3.7865 2.4805 1.2790 1.6289 1.3487 1.2626 2.2462 2.8673 4.3222 3.2863 3.3691 2.6182 1.1845 4.0917 2.2480 3.3663 3.4800 3.7726 2.9645 3.9616 3.2334 3.6680 4.2555 3.1740 4.5654 1.3016 3.8897 1.4533 2.6256 1.4430 4.2238 1.9877 1.1945 1.3433 1.6646 1.3824 1.3551 1.7048 1.5921 3.1464 1.6964 1.8406 1.5498 3.0767 2.3730 2.2218 1.4987 1.9858 2.0415 1.2913 1.7539 1.9081 1.6249 4.3126 1.2887 2.0041 1.2563 1.3343 1.4318 1.1064 1.3308 1.4335 1.4804 1.5460 1.5833 1.2187 1.2587 5.8423 1.2167 1.8345 1.7459 1.0854 1.0727 1.0446 1.0451 1.0611 1.0782 1.1761 1.0699 1.0903 1.0534 1.0522 2.2401 8.1427 6.0465 6.8252 1.0628 1.0784 1.0660 1.0354 1.0366 1.0613 1.0370 1.0351 1.0971 1.0918 1.0877 1.1005 1.0994 1.0979 1.0994 1.0989 1.0985 1.1001 1.0990 1.0996 1.0883 1.0911 1.0956 1.0657</array>
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                             dictRef="g:irspectrum">000297007</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H24O2)]</scalar>
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                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1699999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24O2/c1-11(2)6-5-7-13(4)16(18)14-10-12(3)8-9-15(14)17/h8-11,13,17H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,18,9,3,5,4,17,16,13,7,15,6,12,14,8,2,1/E:(1,2)/CRV:8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.1/rA:42O1OCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s6;s7;s7;s8;s12;s2s12;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
