<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251218</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Feb-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="0.95296"
                        y3="-0.60722"
                        z3="2.59664"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.92158"
                        y3="0.21006"
                        z3="0.60785"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.87577"
                        y3="-1.67996"
                        z3="-0.06841"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73898"
                        y3="-0.42057"
                        z3="0.29278"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.59035"
                        y3="-0.7994"
                        z3="1.20762"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.99427"
                        y3="-1.37372"
                        z3="-0.84196"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.45309"
                        y3="0.68953"
                        z3="0.52737"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.63418"
                        y3="0.11788"
                        z3="1.04882"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.59632"
                        y3="1.17584"
                        z3="-0.30681"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.78712"
                        y3="1.61175"
                        z3="0.56076"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.86591"
                        y3="-1.36288"
                        z3="-1.87041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.81093"
                        y3="-0.59461"
                        z3="0.4600"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.95247"
                        y3="2.10694"
                        z3="-0.29149"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.19046"
                        y3="-0.26429"
                        z3="0.0618"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.4138"
                        y3="0.40073"
                        z3="-1.26006"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.5019"
                        y3="0.19743"
                        z3="-1.9976"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.30755"
                        y3="-1.87468"
                        z3="1.09547"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.13136"
                        y3="-2.40121"
                        z3="-0.44387"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.9562"
                        y3="-1.12236"
                        z3="-1.34275"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.39544"
                        y3="1.01516"
                        z3="0.43719"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.89766"
                        y3="0.53369"
                        z3="2.05606"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.21049"
                        y3="1.32497"
                        z3="1.3858"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.24921"
                        y3="2.02738"
                        z3="-0.93066"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.9234"
                        y3="0.39827"
                        z3="-1.03171"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.47186"
                        y3="2.40841"
                        z3="1.26317"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.11713"
                        y3="0.76389"
                        z3="1.1929"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.08018"
                        y3="-1.72946"
                        z3="-1.4414"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.68139"
                        y3="-0.35501"
                        z3="-2.25686"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.10156"
                        y3="-2.00806"
                        z3="-2.7237"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.85407"
                        y3="-0.94175"
                        z3="2.76907"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.79652"
                        y3="2.41722"
                        z3="0.33534"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.3188"
                        y3="1.32796"
                        z3="-0.9699"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.66778"
                        y3="2.96886"
                        z3="-0.90583"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.17553"
                        y3="-1.37049"
                        z3="-0.01099"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.91147"
                        y3="0.06247"
                        z3="0.83596"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.61039"
                        y3="1.07441"
                        z3="-1.56781"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.66615"
                        y3="0.68074"
                        z3="-2.95088"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.30977"
                        y3="-0.4633"
                        z3="-1.71721"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <formula concise="C13H22O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H22O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h5,8,12,14H,2,4,6-7,9-10H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,10,15,6,9,7,14,8,4,5,12,1,3,2/CRV:2.3,5.3,8.3,11.3,13.3,15.1/rA:38OOO1C3CCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s7;s9;s6;s2s3s8;s10;s2;s14;s15;s5;s6;s6;s8;s8;s7;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s15;s16;s16;/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-5222.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=000251218.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">000251218</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 30 12 14 12 5 6 7 8 17 11 18 19 9 22 12 20 21 10 23 24 13 25 26 27 28 29 31 32 33 15 34 35 16 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4484 0.9765 1.3795 1.4606 1.2089 1.5165 1.5038 1.3406 1.5382 1.1175 1.5268 1.1104 1.1132 1.4964 1.0952 1.4964 1.1118 1.1211 1.5365 1.1112 1.1122 1.5263 1.1079 1.1079 1.1016 1.0951 1.0954 1.0962 1.096 1.0961 1.4965 1.1087 1.1072 1.3301 1.0927 1.0813 1.0807</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 12 5 5 6 1 1 1 4 4 8 4 4 4 11 11 18 4 4 9 5 5 5 12 12 20 7 7 7 10 10 23 9 9 9 13 13 25 6 6 6 27 27 28 2 2 3 10 10 10 31 31 32 2 2 2 15 15 34 14 14 16 15 15 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">30 14 6 7 7 4 8 17 8 17 17 11 18 19 18 19 19 9 22 22 12 20 21 20 21 21 10 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 3 8 8 31 32 33 32 33 33 15 34 35 34 35 35 16 36 36 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">110.7875 118.0312 115.1801 120.3143 124.5033 110.8403 102.6613 106.6954 113.061 111.8083 111.222 112.2307 109.6907 110.0621 109.8347 109.5102 105.2798 125.3446 119.9715 114.6829 112.5027 111.5376 108.3922 109.673 110.2008 104.204 111.6868 108.866 111.1485 109.979 109.782 105.1709 111.6235 109.9664 109.6287 109.7537 109.8444 105.8616 111.7174 111.6403 111.1959 107.3968 106.9854 107.6643 121.8285 108.2551 129.9162 111.1271 111.7294 111.7023 107.3231 107.3329 107.3851 108.3951 109.6877 102.0332 112.7932 112.909 110.434 122.9531 114.3945 122.6512 123.0077 124.1331 112.8589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">30 30 30 14 14 12 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 1 1 1 4 4 4 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 22 22 22 5 5 20 20 21 21 7 7 7 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 2 2 34 34 35 35 14 14 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">5 5 5 12 12 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 8 17 3 8 15 34 35 1 8 17 1 8 17 11 18 19 11 18 19 9 22 9 22 12 20 21 12 20 21 12 20 21 27 28 29 27 28 29 27 28 29 10 23 24 10 23 24 2 3 2 3 2 3 13 25 26 13 25 26 13 25 26 31 32 33 31 32 33 31 32 33 16 36 16 36 16 36 37 38 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-43.5679 -164.5718 78.3819 -2.1295 177.9848 -99.3731 24.1731 141.2642 136.5404 -108.8167 17.6319 -42.942 71.7009 -161.8505 68.0891 -54.2947 -169.6781 -112.4532 125.1631 9.7797 -179.3552 0.2771 1.2132 -179.1545 -127.8865 108.3856 -5.7704 112.6453 -11.0826 -125.2386 -14.1145 -137.8423 108.0017 -64.6087 55.6733 175.9375 57.6933 177.9753 -61.7605 172.8454 -66.8726 53.3916 -134.6631 103.7043 -11.6819 45.6875 -75.9452 168.6687 167.8923 -11.9811 -67.3499 112.7767 46.8055 -133.0679 179.9774 -57.9612 58.0347 -59.0353 63.0262 179.0221 56.2218 178.2833 -65.7208 179.9078 -60.2485 60.0699 57.7239 177.5676 -62.114 -58.274 61.5697 -178.1119 -178.4973 1.1108 59.8441 -120.5479 -66.2218 113.3862 179.7291 -0.4803 0.153 179.9436</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">194</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9870 NPrTT= 49230 LenC2= 8592 LenP2D= 27285.</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= 204 RedAO= T EigKep= 1.48D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 23 out of a maximum of 194</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="108">0.00116 0.00236 0.00279 0.00331 0.00345 0.00513 0.00526 0.00644 0.00816 0.00949 0.01116 0.01666 0.01830 0.01897 0.02175 0.03051 0.03208 0.03303 0.03521 0.03959 0.04061 0.04437 0.04558 0.04817 0.05272 0.05397 0.05472 0.05501 0.05524 0.05560 0.05639 0.05955 0.06283 0.06355 0.07154 0.08263 0.08327 0.09376 0.09430 0.09624 0.11764 0.12189 0.12827 0.13108 0.13387 0.13939 0.14515 0.15739 0.15979 0.16001 0.16005 0.16010 0.16015 0.16047 0.16094 0.16283 0.16438 0.19691 0.20528 0.21015 0.21803 0.22002 0.22142 0.22451 0.22745 0.23840 0.24725 0.25689 0.26275 0.28194 0.28744 0.29321 0.29812 0.29986 0.31569 0.31820 0.31921 0.32237 0.32344 0.32433 0.32478 0.32571 0.32646 0.32791 0.32822 0.32828 0.32856 0.33161 0.33550 0.33842 0.34079 0.34123 0.34132 0.34211 0.34261 0.34422 0.34539 0.35232 0.35867 0.36036 0.36470 0.40362 0.41992 0.48655 0.51899 0.59147 0.59939 0.93050</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.76871808D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00225447 0.00000225 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000151 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="184">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="184">2.78959 1.87373 2.64774 2.84392 2.36735 2.90227 2.88697 2.57931 2.92453 2.10120 2.93523 2.09030 2.09355 2.86169 2.08153 2.86709 2.08250 2.09416 2.93329 2.10182 2.09174 2.91680 2.09566 2.09386 2.08683 2.08788 2.08949 2.08887 2.09087 2.09119 2.84975 2.08468 2.08469 2.56217 2.07675 2.07073 2.07216 1.88440 2.03458 2.02978 2.09847 2.15494 1.96938 1.80791 1.91184 2.00041 1.88826 1.88279 1.98102 1.91410 1.91361 1.89766 1.89198 1.86155 2.21541 2.05715 2.01053 1.98954 1.94499 1.86256 1.92309 1.87152 1.86536 1.96749 1.90730 1.93941 1.88507 1.90887 1.85127 1.96519 1.90323 1.90372 1.91371 1.91766 1.85712 1.94761 1.93797 1.92925 1.88119 1.87543 1.89000 2.15276 1.91902 2.21047 1.94537 1.93804 1.93712 1.88097 1.88169 1.87788 1.92388 1.90359 1.79813 1.94825 1.95260 1.93136 2.15803 2.02380 2.10128 2.12042 2.12094 2.04180 -0.87757 -3.05089 1.22710 -0.01727 -3.11516 -1.64217 0.50259 2.55488 2.83791 -1.38145 0.71982 -0.30152 1.76230 -2.41961 1.80866 -0.31752 -2.35601 -1.33517 2.82183 0.78334 3.10866 -0.04913 -0.03061 3.09479 -2.66303 1.42997 -0.60045 1.46710 -0.72308 -2.75350 -0.63719 -2.82738 1.42539 -1.04256 1.05661 -3.12856 1.09276 -3.09126 -0.99324 3.11005 -1.07396 1.02405 -2.30416 1.88278 -0.15423 0.85326 -1.24299 3.00319 -2.79133 0.39578 -0.58961 2.59749 1.43441 -1.66167 -3.08747 -0.95928 1.06215 -0.97848 1.14972 -3.11204 1.02887 -3.12612 -1.10470 -3.13509 -1.03765 1.05037 1.02584 3.12328 -1.07188 -1.00940 1.08804 -3.10712 2.12953 -1.02531 0.01114 3.13949 -2.16390 0.96444 3.11510 -0.03270 -0.01268 3.12270</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="184">0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="184">0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00005 -0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00009 -0.00001 -0.00001 0.00001 0.00007 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00032 0.00026 0.00028 -0.00008 -0.00016 -0.00028 -0.00034 -0.00032 -0.00026 -0.00024 -0.00024 -0.00025 -0.00022 -0.00023 -0.00002 0.00001 -0.00005 -0.00004 0.00000 -0.00006 0.00006 -0.00005 0.00008 -0.00003 -0.00027 -0.00024 -0.00023 -0.00030 -0.00027 -0.00026 -0.00029 -0.00026 -0.00024 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00003 0.00005 0.00005 -0.00061 -0.00061 -0.00058 -0.00051 -0.00051 -0.00048 0.00011 0.00003 0.00009 0.00000 0.00006 -0.00002 0.00007 0.00008 0.00008 0.00007 0.00008 0.00009 0.00005 0.00005 0.00006 -0.00033 -0.00032 -0.00032 -0.00034 -0.00033 -0.00033 -0.00034 -0.00033 -0.00033 -0.00040 -0.00029 -0.00033 -0.00022 -0.00043 -0.00032 0.00011 0.00010 -0.00001 -0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="184">0.00005 0.00001 -0.00002 0.00009 -0.00001 0.00000 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00007 0.00008 -0.00003 -0.00005 -0.00007 -0.00004 -0.00001 0.00016 -0.00004 -0.00001 -0.00013 0.00007 0.00003 0.00007 -0.00010 0.00007 0.00001 0.00003 -0.00005 0.00004 0.00006 -0.00008 -0.00001 -0.00001 -0.00001 0.00008 -0.00006 0.00000 -0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00008 0.00000 0.00007 0.00003 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00008 0.00001 -0.00002 0.00001 0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00101 0.00088 0.00091 0.00032 0.00036 -0.00047 -0.00051 -0.00047 -0.00102 -0.00100 -0.00094 -0.00092 -0.00090 -0.00084 -0.00012 -0.00016 -0.00031 -0.00022 -0.00027 -0.00041 0.00018 -0.00002 0.00029 0.00009 -0.00070 -0.00077 -0.00074 -0.00068 -0.00075 -0.00072 -0.00073 -0.00080 -0.00077 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00009 0.00010 0.00008 -0.00168 -0.00167 -0.00156 -0.00149 -0.00148 -0.00137 -0.00033 -0.00029 -0.00022 -0.00019 -0.00025 -0.00021 0.00005 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00006 -0.00005 -0.00069 -0.00066 -0.00066 -0.00066 -0.00064 -0.00064 -0.00066 -0.00064 -0.00064 -0.00026 -0.00019 -0.00023 -0.00015 -0.00031 -0.00024 0.00013 0.00020 0.00005 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="184">2.78964 1.87374 2.64772 2.84401 2.36734 2.90227 2.88688 2.57930 2.92452 2.10120 2.93524 2.09032 2.09353 2.86166 2.08156 2.86711 2.08251 2.09415 2.93324 2.10184 2.09177 2.91680 2.09566 2.09387 2.08681 2.08789 2.08949 2.08887 2.09087 2.09120 2.84978 2.08468 2.08466 2.56216 2.07675 2.07074 2.07216 1.88433 2.03465 2.02986 2.09844 2.15489 1.96931 1.80788 1.91183 2.00057 1.88823 1.88278 1.98089 1.91417 1.91364 1.89772 1.89189 1.86162 2.21542 2.05718 2.01048 1.98958 1.94505 1.86248 1.92308 1.87151 1.86535 1.96757 1.90724 1.93941 1.88506 1.90892 1.85122 1.96519 1.90322 1.90374 1.91371 1.91766 1.85712 1.94758 1.93788 1.92924 1.88125 1.87545 1.89003 2.15280 1.91902 2.21044 1.94537 1.93807 1.93709 1.88098 1.88169 1.87788 1.92380 1.90360 1.79811 1.94825 1.95264 1.93140 2.15805 2.02378 2.10128 2.12039 2.12095 2.04183 -0.87655 -3.05001 1.22802 -0.01695 -3.11480 -1.64264 0.50208 2.55441 2.83689 -1.38245 0.71888 -0.30244 1.76140 -2.42045 1.80854 -0.31769 -2.35632 -1.33539 2.82156 0.78293 3.10884 -0.04915 -0.03032 3.09487 -2.66373 1.42921 -0.60119 1.46642 -0.72383 -2.75423 -0.63793 -2.82818 1.42461 -1.04258 1.05659 -3.12860 1.09278 -3.09123 -0.99323 3.11014 -1.07387 1.02413 -2.30584 1.88110 -0.15579 0.85177 -1.24447 3.00182 -2.79166 0.39548 -0.58984 2.59731 1.43417 -1.66188 -3.08742 -0.95924 1.06218 -0.97846 1.14972 -3.11204 1.02883 -3.12618 -1.10475 -3.13577 -1.03831 1.04971 1.02518 3.12264 -1.07252 -1.01006 1.08740 -3.10776 2.12927 -1.02550 0.01092 3.13933 -2.16421 0.96420 3.11523 -0.03250 -0.01263 3.12283</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000031 0.000006 0.009158 0.002255</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">-5.791162e-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 30 12 14 12 5 6 7 8 17 11 18 19 9 22 12 20 21 10 23 24 13 25 26 27 28 29 31 32 33 15 34 35 16 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4762 0.9915 1.4011 1.5049 1.2527 1.5358 1.5277 1.3649 1.5476 1.1119 1.5533 1.1061 1.1079 1.5143 1.1015 1.5172 1.102 1.1082 1.5522 1.1122 1.1069 1.5435 1.109 1.108 1.1043 1.1049 1.1057 1.1054 1.1064 1.1066 1.508 1.1032 1.1032 1.3558 1.099 1.0958 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 12 5 5 6 1 1 1 4 4 8 4 4 4 11 11 18 4 4 9 5 5 5 12 12 20 7 7 7 10 10 23 9 9 9 13 13 25 6 6 6 27 27 28 2 2 3 10 10 10 31 31 32 2 2 2 15 15 34 14 14 16 15 15 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">30 14 6 7 7 4 8 17 8 17 17 11 18 19 18 19 19 9 22 22 12 20 21 20 21 21 10 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 3 8 8 31 32 33 32 33 33 15 34 35 34 35 35 16 36 36 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">107.968 116.5731 116.2978 120.2333 123.4689 112.837 103.5858 109.5402 114.6149 108.1896 107.8762 113.504 109.67 109.6416 108.7277 108.4026 106.659 126.9336 117.8658 115.1948 113.9921 111.4396 106.7168 110.1851 107.2302 106.8775 112.7288 109.2805 111.1202 108.0065 109.3702 106.0702 112.5972 109.0472 109.0754 109.6477 109.8736 106.405 111.5896 111.0373 110.5377 107.784 107.454 108.289 123.3442 109.9518 126.6504 111.4614 111.0414 110.989 107.7718 107.8127 107.5944 110.2302 109.0677 103.0254 111.6263 111.8757 110.6588 123.6459 115.9553 120.3945 121.4912 121.5211 116.9868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">30 30 30 14 14 12 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 1 1 1 4 4 4 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 22 22 22 5 5 20 20 21 21 7 7 7 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 2 2 34 34 35 35 14 14 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">5 5 5 12 12 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 8 17 3 8 15 34 35 1 8 17 1 8 17 11 18 19 11 18 19 9 22 9 22 12 20 21 12 20 21 12 20 21 27 28 29 27 28 29 27 28 29 10 23 24 10 23 24 2 3 2 3 2 3 13 25 26 13 25 26 13 25 26 31 32 33 31 32 33 31 32 33 16 36 16 36 16 36 37 38 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-50.281 -174.803 70.3078 -0.9898 -178.4854 -94.0894 28.7963 146.3838 162.6001 -79.1515 41.2424 -17.2758 100.9725 -138.6335 103.6286 -18.1928 -134.9896 -76.4998 161.6788 44.882 178.1131 -2.8151 -1.7536 177.3183 -152.5802 81.9314 -34.4032 84.0588 -41.4296 -157.7642 -36.5085 -161.9968 81.6686 -59.7343 60.5392 -179.2535 62.6105 -177.1159 -56.9087 178.193 -61.5335 58.6738 -132.0186 107.8753 -8.8366 48.8882 -71.2179 172.0702 -159.9314 22.6763 -33.7824 148.8254 82.1858 -95.2064 -176.8992 -54.9624 60.8566 -56.0625 65.8742 -178.3068 58.9498 -179.1135 -63.2945 -179.6273 -59.453 60.182 58.7765 178.9508 -61.4142 -57.8344 62.3399 -178.0251 122.0132 -58.746 0.6384 179.8793 -123.9826 55.2582 178.4818 -1.8737 -0.7268</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="0.95296"
                                 y3="-0.60722"
                                 z3="2.596639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.921584"
                                 y3="0.210063"
                                 z3="0.607848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.875766"
                                 y3="-1.679962"
                                 z3="-0.068412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.738976"
                                 y3="-0.420569"
                                 z3="0.292782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.590351"
                                 y3="-0.799401"
                                 z3="1.207624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.994272"
                                 y3="-1.373722"
                                 z3="-0.841955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.453094"
                                 y3="0.689529"
                                 z3="0.527366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.634175"
                                 y3="0.117877"
                                 z3="1.048818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.596318"
                                 y3="1.175835"
                                 z3="-0.306814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.787118"
                                 y3="1.611749"
                                 z3="0.560755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.86591"
                                 y3="-1.362882"
                                 z3="-1.870409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.810929"
                                 y3="-0.594607"
                                 z3="0.4600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.952469"
                                 y3="2.106942"
                                 z3="-0.291491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.190457"
                                 y3="-0.264293"
                                 z3="0.061802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.413801"
                                 y3="0.400729"
                                 z3="-1.260062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.501904"
                                 y3="0.197428"
                                 z3="-1.997604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.307551"
                                 y3="-1.874681"
                                 z3="1.095468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.131359"
                                 y3="-2.401205"
                                 z3="-0.443865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.956199"
                                 y3="-1.122362"
                                 z3="-1.342745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.395441"
                                 y3="1.01516"
                                 z3="0.43719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.897663"
                                 y3="0.533693"
                                 z3="2.056063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.210492"
                                 y3="1.324967"
                                 z3="1.385798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.249215"
                                 y3="2.027383"
                                 z3="-0.930656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.923398"
                                 y3="0.398269"
                                 z3="-1.031713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.471862"
                                 y3="2.40841"
                                 z3="1.263172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.117127"
                                 y3="0.763889"
                                 z3="1.192895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.08018"
                                 y3="-1.729456"
                                 z3="-1.441404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.681392"
                                 y3="-0.355005"
                                 z3="-2.25686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.10156"
                                 y3="-2.008064"
                                 z3="-2.723699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.854073"
                                 y3="-0.94175"
                                 z3="2.769074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.796525"
                                 y3="2.417216"
                                 z3="0.335344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.318804"
                                 y3="1.327956"
                                 z3="-0.969896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.667779"
                                 y3="2.968859"
                                 z3="-0.90583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.175525"
                                 y3="-1.370494"
                                 z3="-0.010991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.911468"
                                 y3="0.062467"
                                 z3="0.83596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.61039"
                                 y3="1.07441"
                                 z3="-1.567811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.666148"
                                 y3="0.680742"
                                 z3="-2.950875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.309772"
                                 y3="-0.4633"
                                 z3="-1.717209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C13H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h5,8,12,14H,2,4,6-7,9-10H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,10,15,6,9,7,14,8,4,5,12,1,3,2/CRV:2.3,5.3,8.3,11.3,13.3,15.1/rA:38OOO1C3CCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s7;s9;s6;s2s3s8;s10;s2;s14;s15;s5;s6;s6;s8;s8;s7;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.431177 0.000000 4.031744 2.263461 0.000000 2.441396 4.713574 3.844853 0.000000 1.448372 3.703031 2.912969 1.516506 0.000000 3.673661 5.364321 3.958452 1.503764 2.549826 0.000000 2.865982 5.396622 4.970761 1.340639 2.479813 2.518444 0.000000 2.332491 2.331350 2.453972 2.548207 1.538207 3.564916 3.182755 0.000000 4.312385 6.652245 6.177064 2.521456 3.902681 3.058295 1.496433 4.566627 0.000000 4.875389 7.835243 7.458233 3.673322 4.883128 4.322108 2.509835 5.644491 1.536457 0.000000 4.531349 4.791766 3.296137 2.515868 3.141294 1.526773 3.532827 3.600665 4.042900 5.489523 0.000000 3.493489 1.379459 1.208891 3.558100 2.523297 4.096543 4.453699 1.496359 5.741149 6.957901 3.631325 0.000000 6.379895 9.118979 8.698946 4.948051 6.280644 5.299562 3.863316 7.009757 2.533504 1.526297 6.356551 8.254299 0.000000 5.744366 1.460554 2.716407 5.935988 4.945237 6.348109 6.727800 3.710444 7.927403 9.185061 5.523331 2.435123 10.422405 0.000000 6.685225 2.398365 3.491551 6.398634 5.707129 6.662349 7.101588 4.438074 8.103794 9.457212 5.599839 3.274790 10.550301 1.496483 0.000000 7.963655 3.666959 4.516110 7.619589 6.955769 7.745753 8.360600 5.742978 9.305573 10.696237 6.557423 4.504490 11.737109 2.484800 1.330138 0.000000 2.067976 3.874435 2.481815 2.192652 1.117489 2.617173 3.391352 2.204385 4.699791 5.701547 3.061067 2.555458 7.045713 4.888138 5.746058 6.900036 0.000000 3.721783 5.784207 4.088790 2.149310 2.769097 1.110401 3.255678 4.027661 3.867829 4.915904 2.171291 4.429718 5.911640 6.692343 7.166319 8.211803 2.443982 0.000000 4.449391 6.334706 5.028193 2.156176 3.493698 1.113228 2.652052 4.488714 2.600887 3.801439 2.169237 5.123858 4.528926 7.333739 7.526190 8.585464 3.677799 1.767423 0.000000 3.018861 2.656822 3.116196 2.576414 2.204084 3.612990 2.868505 1.111845 4.063680 5.218247 3.545575 2.143706 6.482201 4.022445 4.405157 5.716019 3.046097 4.339646 4.355532 0.000000 2.240248 2.509645 3.220302 3.312347 2.170524 4.516639 3.686295 1.121103 5.117753 5.976193 4.703655 2.157437 7.410157 3.931457 4.835038 6.143641 2.859292 4.902881 5.398765 1.762041 0.000000 2.604010 5.309089 5.276536 2.112796 2.677600 3.506074 1.095236 3.108497 2.192644 2.720651 4.431176 4.551230 4.174587 6.726876 7.192778 8.497047 3.734063 4.151902 3.740380 2.790470 3.276583 0.000000 4.965454 6.614258 6.383831 3.125715 4.430858 3.626329 2.132953 4.758702 1.111213 2.182247 4.249374 5.866329 2.778929 7.847641 7.840684 9.003843 5.290054 4.593360 3.190074 4.022327 5.324303 2.634064 0.000000 4.795774 7.041119 6.235166 2.682626 4.190256 2.626307 2.162719 5.017838 1.112236 2.180482 3.626747 6.007788 2.754019 8.213976 8.340326 9.476793 4.771326 3.375503 1.828807 4.603325 5.726721 3.104380 1.765998 0.000000 4.822326 7.741138 7.666830 4.051351 5.035798 4.987438 2.751615 5.600366 2.179604 1.107901 6.086449 7.009755 2.167962 9.144529 9.452645 10.723671 5.976159 5.614653 4.642670 5.129720 5.742390 2.510514 2.540262 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8820 2.6358 -2.7132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0192 -5.0478 -5.9713 -0.8820 2.6358 -2.7132</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-119.3094 7.2867 -12.4616 -4.2830 -16.5888 2.4076 -20.8663 2.9919 4.8065 4.1875</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6366.0952 -867.9756 -1002.0394 -355.4327 -175.3579 -470.4153 -26.1458 -228.9519 -32.8202 -1296.9032 -1213.8282 -294.5662 -20.7828 -86.6602 -188.4837</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.090391"
                                 y3="-0.083799"
                                 z3="3.081372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.943319"
                                 y3="0.408252"
                                 z3="0.598301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.955278"
                                 y3="-1.708887"
                                 z3="0.658569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.407232"
                                 y3="-0.207137"
                                 z3="0.594995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.498747"
                                 y3="-0.506281"
                                 z3="1.796616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.088521"
                                 y3="-0.956504"
                                 z3="-0.697595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.434476"
                                 y3="0.683569"
                                 z3="0.714982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.867135"
                                 y3="0.2208"
                                 z3="1.768824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.441321"
                                 y3="1.060452"
                                 z3="-0.351529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.904071"
                                 y3="1.029716"
                                 z3="0.166963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="0.368289"
                                 y3="-0.081243"
                                 z3="-1.759573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
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                                 y3="-0.491034"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.921208"
                                 y3="1.487749"
                                 z3="-0.899831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.09598"
                                 y3="-0.152846"
                                 z3="-0.189977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.859825"
                                 y3="0.038507"
                                 z3="-1.667051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.824853"
                                 y3="-0.980757"
                                 z3="-2.560459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="0.302531"
                                 y3="-1.600498"
                                 z3="1.819489">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.454912"
                                 y3="-1.834748"
                                 z3="-0.472271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.025151"
                                 y3="-1.346404"
                                 z3="-1.142627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.761399"
                                 y3="1.263831"
                                 z3="1.429217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.229595"
                                 y3="0.258371"
                                 z3="2.81538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.553439"
                                 y3="1.205642"
                                 z3="1.677578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.226005"
                                 y3="2.090265"
                                 z3="-0.712346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.351347"
                                 y3="0.40086"
                                 z3="-1.235875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.984483"
                                 y3="1.67942"
                                 z3="1.062088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.147617"
                                 y3="0.00237"
                                 z3="0.503063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.592184"
                                 y3="0.309902"
                                 z3="-1.380119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.992658"
                                 y3="0.782301"
                                 z3="-2.051399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.149721"
                                 y3="-0.673853"
                                 z3="-2.667117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.01127"
                                 y3="-0.448342"
                                 z3="3.128626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.956223"
                                 y3="1.45233"
                                 z3="-0.513359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.873524"
                                 y3="0.842271"
                                 z3="-1.797213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.715971"
                                 y3="2.525946"
                                 z3="-1.223261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.2235"
                                 y3="-1.218125"
                                 z3="0.066723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.954545"
                                 y3="0.439508"
                                 z3="0.169141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.725033"
                                 y3="1.076441"
                                 z3="-2.002101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.674796"
                                 y3="-0.799023"
                                 z3="-3.630599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.939669"
                                 y3="-2.024425"
                                 z3="-2.24428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h5,8,12,14H,2,4,6-7,9-10H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,10,15,6,9,7,14,8,4,5,12,1,3,2/CRV:2.3,5.3,8.3,11.3,13.3,15.1/rA:38OOO1C3CCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s7;s9;s6;s2s3s8;s10;s2;s14;s15;s5;s6;s6;s8;s8;s7;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.762203 0.000000 4.217462 2.337121 0.000000 2.509516 4.393861 3.683173 0.000000 1.476189 3.757679 2.960346 1.535814 0.000000 3.878430 4.449454 3.416134 1.527717 2.602235 0.000000 2.827582 5.386103 4.999697 1.364912 2.516491 2.548884 0.000000 2.376441 2.390775 2.477985 2.594947 1.547595 3.360634 3.496481 0.000000 4.315205 6.487772 6.149213 2.576860 3.965845 3.118259 1.514339 4.874803 0.000000 4.927256 7.883769 7.402182 3.733752 4.941856 4.387592 2.553242 6.043768 1.552229 0.000000 4.894507 4.094622 3.727680 2.576673 3.583875 1.553259 3.313230 3.750612 3.567855 5.051643 0.000000 3.717205 1.401124 1.252747 3.366558 2.570292 3.469316 4.524381 1.517201 5.739113 7.043431 3.576259 0.000000 6.454187 9.054808 8.642113 5.048081 6.375740 5.419422 3.925764 7.403275 2.575472 1.543506 5.834021 8.304050 0.000000 6.132287 1.504938 2.779191 5.559179 5.018265 5.270920 6.645706 3.794991 7.636040 9.084426 4.732701 2.472754 10.175436 0.000000 6.860548 2.471541 3.476952 5.737515 5.593830 5.139651 6.760800 4.560117 7.488772 9.008439 4.230821 3.296174 9.917536 1.508024 0.000000 7.536207 3.561490 3.793103 6.158741 6.156520 5.254721 7.257940 5.379083 7.864045 9.363491 4.362680 4.020744 10.190040 2.525497 1.355839 0.000000 2.124488 4.007733 2.541099 2.158982 1.111905 2.714447 3.313923 2.165135 4.652524 5.551851 3.888721 2.638617 6.964302 5.047826 5.671640 6.050068 0.000000 4.012236 4.210125 2.665268 2.166815 2.629562 1.106139 3.416162 3.315960 4.161178 5.329990 2.177024 3.084037 6.411098 4.859950 4.853199 4.837998 2.308735 0.000000 4.506675 5.549355 4.384007 2.167738 3.416851 1.107859 2.781915 4.392948 2.902470 3.955902 2.174039 4.554696 4.823965 6.308753 6.068438 6.030463 3.436003 1.775812 0.000000 2.823978 2.486607 3.294890 2.750024 2.203690 3.588234 3.325726 1.102011 4.568947 5.809100 3.640577 2.161058 7.080384 3.968399 4.548465 5.508216 3.080364 3.833571 4.603539 0.000000 2.360120 2.806199 3.008081 3.478457 2.147030 4.380705 4.244748 1.108182 5.700009 6.725396 4.857857 2.127446 8.151573 4.173420 5.201792 6.096757 2.606646 4.245864 5.369776 1.775277 0.000000 2.402874 5.658182 5.464557 2.117007 2.677053 3.530199 1.101501 3.560697 2.219614 2.799711 4.271412 4.847013 4.250233 7.039036 7.326574 7.963912 3.600159 4.274299 3.839998 3.324638 4.062421 0.000000 4.866180 6.527445 6.569525 3.208604 4.524918 3.721809 2.154665 5.138570 1.112235 2.171142 3.738807 5.999793 2.768085 7.675669 7.438424 7.909570 5.345898 4.810647 3.665773 4.600943 5.971019 2.635648 0.000000 4.897493 6.556454 6.016662 2.738856 4.261014 2.693058 2.174033 5.182300 1.106899 2.185033 3.066809 5.783888 2.810416 7.540768 7.233133 7.427061 4.757727 3.737696 2.195546 4.976155 6.117026 3.126106 1.773100 0.000000 4.727621 8.042451 7.733287 4.071118 5.043675 5.022261 2.759482 6.071942 2.182380 1.108977 5.689548 7.246455 2.182502 9.347710 9.400137 9.889580 5.766472 5.934699 4.772215 5.772578 6.611216 2.552111 2.531730 3.095559 0.000000 4.807929 8.101670 7.307783 3.747376 4.852216 4.340194 2.805365 6.150374 2.182042 1.108025 5.288525 7.107320 2.184698 9.270840 9.265242 9.531890 5.270391 5.133006 3.778529 6.112734 6.788312 3.091457 3.086927 2.531657 1.775280 0.000000 4.784450 3.074354 3.176441 2.857634 3.456578 2.212327 3.699966 3.162180 4.229715 5.755035 1.104305 2.803720 6.636436 3.729231 3.291422 3.675479 3.832445 2.553453 3.106476 2.971697 4.243956 4.477366 4.265464 3.947217 6.240126 6.048658 0.000000 5.206248 4.759490 4.715959 2.855566 4.087984 2.205768 3.121129 4.285816 2.993806 4.503498 1.104856 4.378132 5.110222 5.498512 4.924179 5.155185 4.597584 3.103508 2.534421 3.927247 5.375728 4.064544 2.914047 2.524676 5.141331 4.939357 1.784798 0.000000 5.854755 4.626101 4.069706 3.527114 4.480493 2.200057 4.301313 4.638101 4.382282 5.791201 1.105710 4.176411 6.411387 4.943041 4.193334 3.987832 4.583848 2.501634 2.508711 4.622198 5.729689 5.309118 4.574385 3.667951 6.543683 5.957036 1.781730 1.791657 0.000000 0.991536 5.628877 4.839799 2.615784 2.016267 3.968585 2.699259 3.253003 4.053761 4.395953 5.169975 4.501673 5.938394 6.956935 7.596400 8.167587 2.441535 4.160628 4.364666 3.675218 3.331782 2.266087 4.761636 4.643901 4.199755 4.115020 5.261339 5.420766 6.091540 0.000000 7.049097 10.016328 9.527936 5.896913 7.132401 6.345578 4.748264 8.241963 3.540380 2.202900 6.877919 9.211803 1.105383 11.172841 10.968901 11.240202 7.683330 7.285164 5.704767 7.960579 8.917043 4.923979 3.789602 3.823971 2.534040 2.531118 7.683415 6.195047 7.449013 6.428776 0.000000 6.894677 9.146780 8.592404 5.174136 6.604728 5.228863 4.261849 7.651100 2.837819 2.198401 5.582285 8.378548 1.106441 10.147142 9.767346 9.897701 7.076978 6.187347 4.475350 7.389842 8.489479 4.819666 3.121503 2.621321 3.109151 2.554144 6.500982 4.887848 5.984754 6.391133 1.786811 0.000000 6.836419 9.098682 8.962318 5.416736 6.747850 5.815245 4.233125 7.589700 2.842819 2.197864 5.973505 8.500923 1.106608 10.223404 9.903543 10.252433 7.455950 6.874473 5.350117 7.112305 8.348257 4.489952 2.578910 3.179245 2.544504 3.109929 6.687920 5.102528 6.580772 6.442834 1.787411 1.785779 0.000000 6.213876 2.136947 2.394987 5.745112 5.079259 5.373099 6.954519 4.029000 8.007268 9.400819 5.070738 2.564766 10.543770 1.103166 2.171948 2.667836 4.868609 4.749556 6.365895 4.472431 4.324191 7.375392 8.188255 7.854692 9.704302 9.460329 4.196984 5.974651 5.186056 6.988575 11.508868 10.472315 10.699309 0.000000 6.730245 2.056741 3.721659 6.408721 5.769019 6.262486 7.413174 4.394740 8.434883 9.876268 5.685392 3.261091 10.978320 1.103169 2.175044 3.277815 5.875553 5.903040 7.323003 4.455309 4.572816 7.696244 8.391867 8.423978 10.055795 10.117127 4.631112 6.357479 5.944533 7.620329 11.973221 11.012531 10.961383 1.814570 0.000000 7.097617 2.796362 4.239015 5.893439 5.897081 5.385619 6.743622 4.808282 7.353997 8.897666 4.260790 3.795444 9.717722 2.220933 1.098969 2.133961 6.163750 5.318584 6.298689 4.537860 5.486763 7.278456 7.142005 7.149731 9.252486 9.281885 3.284689 4.727109 4.303428 7.845667 10.791055 9.603598 9.583329 3.129462 2.575204 0.000000 8.262513 4.458270 4.709730 6.635736 6.852651 5.596115 7.642340 6.170638 8.052893 9.558386 4.512481 4.912777 10.235708 3.526021 2.142712 1.095785 6.794480 5.301156 6.243318 6.192333 6.974793 8.425339 8.030271 7.519382 10.156137 9.775703 3.974528 5.174900 3.945998 8.839765 11.305059 9.860303 10.248766 3.761238 4.196396 2.484330 0.000000 7.578265 3.871808 3.530426 6.320867 6.191376 5.367996 7.531280 5.530507 8.220583 9.661967 4.750726 4.075047 10.553663 2.783416 2.143655 1.096538 5.889838 4.742187 6.103476 5.865885 6.177040 8.244680 8.403831 7.749696 10.212298 9.707448 4.171511 5.678271 4.327349 8.171036 11.567384 10.233111 10.722860 2.464024 3.595211 3.117706 1.869130 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8493528 0.2228698 0.1909611</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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9870 NPrTT= 49230 LenC2= 8762 LenP2D= 27977.</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= 204 RedAO= T EigKep= 1.61D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 199 MxSgAt= 38 MxSgA2= 38.</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">-732.808961527607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.866208651947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057247124340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.109970952065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243762300118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.045577086377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.064393865688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.106782675424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.061205589047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.228600991723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121818316298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.229340373974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000739382251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.229736184070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395810096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.229781230141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045046071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.229786197560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004967419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.230022827641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000236630081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.230023013248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.230023044064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.230023117704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.230023135094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.230023136005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.230023136067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.230023136058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-733.230023136</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">7.303841812605e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.921111624453e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.352246728967e+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=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   939524096 MDV=   720753670</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753670 LenY=   720711613</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=  20910 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">2.87447025e-01 3.29280064e-01 -3.21156645e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004095697 0.008595344 0.024739799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779546 0.015877669 0.009867427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003337893 -0.062021936 -0.026854302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007687157 -0.021587324 -0.003714046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001336764 -0.002333320 0.002759540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015773839 -0.002040267 -0.002726863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008848892 0.013213810 0.000723944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003242543 0.006377597 0.005469745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002064726 -0.000176287 -0.005239914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001402633 0.000989909 0.001910030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009606261 -0.005859748 -0.004638617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002441575 0.049996511 0.023300231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005673296 0.002353231 0.001773408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005388274 -0.002872226 0.011723028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010311852 0.000808601 0.007208314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016055854 0.001040232 -0.017906503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285925 0.006037783 -0.008117558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002613737 -0.000427742 0.000118968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005523576 -0.002422752 0.001085029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001282124 -0.005139113 -0.000006187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000302268 -0.007317233 -0.008331776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003412556 0.000957745 0.003391329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002340179 0.002578138 0.000723647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000604509 0.004003253 0.003461519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109268 0.000600039 -0.000065974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611926 -0.000897146 -0.000449434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320276 -0.000626472 0.000528446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000423273 0.006947078 -0.002373817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002105534 -0.003901450 -0.005361806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011023670 -0.004811707 0.000292883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005405536 0.002013666 0.003146463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001391048 -0.005319035 -0.003893592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002812148 0.005133863 -0.003620558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001087163 0.002343466 -0.000171996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003296843 -0.003226615 -0.004472501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000828239 0.002853113 -0.003064190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002102518 0.006741474 -0.008688617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006435781 -0.008482150 0.007474501</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062021936</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010295214</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">-733.250588060138</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250604907242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016847105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250604560922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000346320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250604966881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000405959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250604979719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250604982212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250604982658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250604982672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250604982689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-733.250604983</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">7.295090823032e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.938469149427e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361507631894e+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=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   939524096 MDV=   720753670</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753670 LenY=   720711613</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-18.805780 -18.761996 -18.756927 -10.030516 -9.960057 -9.954154 -9.918503 -9.910722 -9.908613 -9.902186 -9.892911 -9.891815 -9.891787 -9.890882 -9.881632 -9.879668 -1.005397 -0.930130 -0.925339 -0.742740 -0.729984 -0.710967 -0.693177 -0.657013 -0.642983 -0.613995 -0.568843 -0.553678 -0.525492 -0.517521 -0.499379 -0.477628 -0.456960 -0.441805 -0.426069 -0.417999 -0.412294 -0.404170 -0.398299 -0.387184 -0.383208 -0.371531 -0.363504 -0.357071 -0.354184 -0.346172 -0.333392 -0.328456 -0.324140 -0.314931 -0.305003 -0.299866 -0.297117 -0.290770 -0.285982 -0.281434 -0.265532 -0.258905 -0.246639 -0.231113 -0.220694 -0.200359 -0.049170 -0.044699 -0.017659 0.048095 0.066213 0.085391 0.088730 0.099339 0.102726 0.112800 0.117268 0.118494 0.119256 0.123248 0.131944 0.134062 0.141080 0.146518 0.151727 0.158155 0.164355 0.168363 0.174293 0.175859 0.181157 0.182394 0.187875 0.192829 0.197452 0.206699 0.210367 0.211979 0.215164 0.225276 0.227593 0.246106 0.247804 0.258611 0.265050 0.275047 0.283812 0.284260 0.288564 0.296396 0.306898 0.315756 0.318018 0.322860 0.327865 0.330866 0.343717 0.352248 0.359601 0.371214 0.377632 0.382988 0.390788 0.405486 0.414730 0.418467 0.434677 0.441905 0.446857 0.462015 0.474762 0.479675 0.494127 0.502942 0.505659 0.513612 0.527768 0.534332 0.548738 0.562411 0.573514 0.589172 0.610653 0.629658 0.663520 0.685869 0.717816 0.732075 0.754775 0.774619 0.804694 0.815205 0.819241 0.843443 0.869038 0.872135 0.887312 0.898300 0.931136 0.944981 0.955277 0.974175 0.998702 1.000675 1.017624 1.028848 1.042349 1.051050 1.060349 1.068972 1.083704 1.093196 1.103184 1.114755 1.124408 1.146980 1.154141 1.166647 1.185960 1.198736 1.218672 1.249136 1.278984 1.289592 1.332351 1.347118 1.395178 1.417515 1.461566 1.692278 1.721929 1.774247 22.363557 22.393869 22.435424 22.542598 22.554041 22.595023 22.613746 22.635232 22.647915 22.666580 22.674770 22.686807 22.759257 41.508417 41.532440 41.559231</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">29.115664 29.116880 29.118107 15.957418 15.958572 15.959956 15.956849 15.954512 15.956993 15.955949 15.957548 15.958907 15.957462 15.955447 15.957712 15.957373 2.486175 2.788958 2.532196 1.505445 1.548022 1.444623 1.477829 1.460244 1.618270 1.489423 1.618896 1.410945 1.401590 1.389234 1.522266 1.499799 1.223458 1.162041 1.175612 1.451625 1.882768 1.012592 1.237685 1.365012 1.093194 1.388446 1.137163 1.287332 1.429870 1.277652 1.299652 1.184017 1.183052 1.451109 1.274681 2.056075 1.130888 1.667030 1.171189 1.139894 1.711971 2.251076 1.368958 2.225640 2.087729 1.437863 1.735172 1.990191 1.445241 1.588539 1.978643 1.238041 0.980568 1.180195 1.304955 1.146757 1.162807 1.134301 1.113203 1.573337 1.203998 1.147505 1.174737 1.021511 1.335529 1.640506 1.303941 1.219854 1.141961 1.289481 1.151264 1.176019 1.343887 1.384544 1.377611 1.363356 1.284252 1.573525 0.895670 1.697224 1.195668 1.412056 1.486590 1.488938 1.546466 1.331245 1.662718 1.554909 1.447671 1.452894 1.380208 1.243379 1.324152 1.559685 1.577202 1.465774 1.716564 1.820604 1.623003 1.763669 2.096087 1.802014 1.799490 1.901254 1.908016 2.198574 1.873821 2.241918 2.201543 1.970010 2.107796 2.202265 2.622858 2.187963 2.278306 2.128423 1.904126 1.775761 1.941222 2.964737 1.849335 2.028152 2.628588 1.971942 2.292118 2.423183 2.338180 2.313753 2.438705 2.474894 2.792240 2.718398 2.751353 2.795952 3.031353 3.037983 2.898679 2.819808 2.828393 2.973298 2.973337 2.966102 2.976043 2.829994 2.811223 2.832686 2.855264 2.813452 2.795274 2.812352 2.688408 2.713568 2.804264 2.642892 2.594481 2.594666 2.672312 2.692863 2.650353 2.801405 2.651913 2.721617 2.707823 2.885043 2.786476 2.889692 2.887607 2.896395 2.855227 5.108060 4.919802 5.219790 57.404680 57.402414 57.405646 57.413699 57.392960 57.404911 57.403574 57.377228 57.389107 57.394795 57.380559 57.385588 57.399173 105.848544 105.847066 105.840859</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.295090823032D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5608.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb  7 16:09:10 2018</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.457441 -0.267611 -0.224556 0.354290 -0.186979 -0.545880 -0.335068 -0.551169 -0.421813 -0.348085 -0.720296 0.244829 -0.704549 -0.351253 -0.041429 -0.568794 0.232973 0.209873 0.196085 0.263494 0.290274 0.260116 0.201622 0.196390 0.199613 0.205883 0.273243 0.213791 0.222226 0.338315 0.221472 0.214104 0.212750 0.249505 0.239437 0.238057 0.225903 0.220679</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="57">-9.95415 -9.91850 -9.91072 -9.90861 -9.90219 -9.89291 -9.89181 -9.89179 -9.89088 -9.88163 -9.87967 -1.00540 -0.93013 -0.92534 -0.74274 -0.72998 -0.71097 -0.69318 -0.65701 -0.64298 -0.61400 -0.56884 -0.55368 -0.52549 -0.51752 -0.49938 -0.47763 -0.45696 -0.44180 -0.42607 -0.41800 -0.41229 -0.40417 -0.39830 -0.38718 -0.38321 -0.37153 -0.36350 -0.35707 -0.35418 -0.34617 -0.33339 -0.32846 -0.32414 -0.31493 -0.30500 -0.29987 -0.29712 -0.29077 -0.28598 -0.28143 -0.26553 -0.25890 -0.24664 -0.23111 -0.22069 -0.20036</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.04917 -0.04470 -0.01766 0.04810 0.06621 0.08539 0.08873 0.09934 0.10273 0.11280 0.11727 0.11849 0.11926 0.12325 0.13194 0.13406 0.14108 0.14652 0.15173 0.15815 0.16436 0.16836 0.17429 0.17586 0.18116 0.18239 0.18787 0.19283 0.19745 0.20670 0.21037 0.21198 0.21516 0.22528 0.22759 0.24611 0.24780 0.25861 0.26505 0.27505 0.28381 0.28426 0.28856 0.29640 0.30690 0.31576 0.31802 0.32286 0.32786 0.33087 0.34372 0.35225 0.35960 0.37121 0.37763 0.38299 0.39079 0.40549 0.41473 0.41847 0.43468 0.44190 0.44686 0.46201 0.47476 0.47968 0.49413 0.50294 0.50566 0.51361 0.52777 0.53433 0.54874 0.56241 0.57351 0.58917 0.61065 0.62966 0.66352 0.68587 0.71782 0.73207 0.75478 0.77462 0.80469 0.81520 0.81924 0.84344 0.86904 0.87214 0.88731 0.89830 0.93114 0.94498 0.95528 0.97417 0.99870 1.00067 1.01762 1.02885 1.04235 1.05105 1.06035 1.06897 1.08370 1.09320 1.10318 1.11475 1.12441 1.14698 1.15414 1.16665 1.18596 1.19874 1.21867 1.24914 1.27898 1.28959 1.33235 1.34712 1.39518 1.41751 1.46157 1.69228 1.72193 1.77425 22.36356 22.39387 22.43542 22.54260 22.55404 22.59502 22.61375 22.63523 22.64791 22.66658 22.67477 22.68681 22.75926 41.50842 41.53244 41.55923</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.80578 -18.76200 -18.75693 -10.03052 -9.96006 -9.95415 -9.91850 -9.91072 -9.90861 -9.90219 -9.89291 -9.89181 -9.89179 -9.89088 -9.88163 -9.87967 -1.00540 -0.93013 -0.92534 -0.74274 -0.72998 -0.71097 -0.69318 -0.65701 -0.64298 -0.61400 -0.56884 -0.55368 -0.52549 -0.51752 -0.49938 -0.47763 -0.45696 -0.44180 -0.42607 -0.41800 -0.41229 -0.40417 -0.39830 -0.38718 -0.38321 -0.37153 -0.36350 -0.35707 -0.35418 -0.34617 -0.33339 -0.32846 -0.32414 -0.31493 -0.30500 -0.29987 -0.29712 -0.29077 -0.28598 -0.28143 -0.26553 -0.25890 -0.24664 -0.23111 -0.22069 -0.20036 -0.04917 -0.04470 -0.01766 0.04810 0.06621 0.08539 0.08873 0.09934 0.10273 0.11280 0.11727 0.11849 0.11926 0.12325 0.13194 0.13406 0.14108 0.14652 0.15173 0.15815 0.16436 0.16836 0.17429 0.17586 0.18116 0.18239 0.18787 0.19283 0.19745 0.20670 0.21037 0.21198 0.21516 0.22528 0.22759 0.24611 0.24780 0.25861 0.26505 0.27505 0.28381 0.28426 0.28856 0.29640 0.30690 0.31576 0.31802 0.32286 0.32786 0.33087 0.34372 0.35225 0.35960 0.37121 0.37763 0.38299 0.39079 0.40549 0.41473 0.41847 0.43468 0.44190 0.44686 0.46201 0.47476 0.47968 0.49413 0.50294 0.50566 0.51361 0.52777 0.53433 0.54874 0.56241 0.57351 0.58917 0.61065 0.62966 0.66352 0.68587 0.71782 0.73207 0.75478 0.77462 0.80469 0.81520 0.81924 0.84344 0.86904 0.87214 0.88731 0.89830 0.93114 0.94498 0.95528 0.97417 0.99870 1.00067 1.01762 1.02885 1.04235 1.05105 1.06035 1.06897 1.08370 1.09320 1.10318 1.11475 1.12441 1.14698 1.15414 1.16665 1.18596 1.19874 1.21867 1.24914 1.27898 1.28959 1.33235 1.34712 1.39518 1.41751 1.46157 1.69228 1.72193 1.77425 22.36356 22.39387 22.43542 22.54260 22.55404 22.59502 22.61375 22.63523 22.64791 22.66658 22.67477 22.68681 22.75926 41.50842 41.53244 41.55923</array>
                        <matrix cols="204"
                                dataType="xsd:double"
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                               size="204">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               <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>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.70512213e-02 2.07284117e-01 -7.29514225e-01</array>
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               <property dictRef="cc:multipole">
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               </property>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.037E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.988E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.9781535,-4.0187027,-2.9594508,-1.1193173,2.7565114,-0.4846273</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0870512 0.2072841 -0.7295142</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        y3="-0.08379854"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000009028 0.000001963 0.000013050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000031780 -0.000005727 0.000006988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007500 0.000002284 0.000004557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005026 0.000008256 -0.000006869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003646 0.000006427 -0.000012155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000015072 0.000003890 0.000015170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010817 -0.000004217 -0.000002646</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012699 -0.000001789 0.000018050</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000568 0.000008292 0.000002333</array>
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                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h5,8,12,14H,2,4,6-7,9-10H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,10,15,6,9,7,14,8,4,5,12,1,3,2/CRV:2.3,5.3,8.3,11.3,13.3,15.1/rA:38OOO1C3CCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s7;s9;s6;s2s3s8;s10;s2;s14;s15;s5;s6;s6;s8;s8;s7;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s15;s16;s16;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251218</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Feb-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H22O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.09039"
                        y3="-0.0838"
                        z3="3.08137"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.94332"
                        y3="0.40825"
                        z3="0.5983"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.95528"
                        y3="-1.70889"
                        z3="0.65857"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.40723"
                        y3="-0.20714"
                        z3="0.5950"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.49875"
                        y3="-0.50628"
                        z3="1.79662"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.08852"
                        y3="-0.9565"
                        z3="-0.6976"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.43448"
                        y3="0.68357"
                        z3="0.71498"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.86714"
                        y3="0.2208"
                        z3="1.76882"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.44132"
                        y3="1.06045"
                        z3="-0.35153"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.90407"
                        y3="1.02972"
                        z3="0.16696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.36829"
                        y3="-0.08124"
                        z3="-1.75957"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9284"
                        y3="-0.49103"
                        z3="0.95095"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.92121"
                        y3="1.48775"
                        z3="-0.89983"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.09598"
                        y3="-0.15285"
                        z3="-0.18998"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.85983"
                        y3="0.03851"
                        z3="-1.66705"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.82485"
                        y3="-0.98076"
                        z3="-2.56046"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.30253"
                        y3="-1.6005"
                        z3="1.81949"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.45491"
                        y3="-1.83475"
                        z3="-0.47227"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.02515"
                        y3="-1.3464"
                        z3="-1.14263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.7614"
                        y3="1.26383"
                        z3="1.42922"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.22959"
                        y3="0.25837"
                        z3="2.81538"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.55344"
                        y3="1.20564"
                        z3="1.67758"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.22601"
                        y3="2.09027"
                        z3="-0.71235"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.35135"
                        y3="0.40086"
                        z3="-1.23588"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.98448"
                        y3="1.67942"
                        z3="1.06209"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.14762"
                        y3="0.00237"
                        z3="0.50306"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.59218"
                        y3="0.3099"
                        z3="-1.38012"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.99266"
                        y3="0.7823"
                        z3="-2.0514"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.14972"
                        y3="-0.67385"
                        z3="-2.66712"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.01127"
                        y3="-0.44834"
                        z3="3.12863"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.95622"
                        y3="1.45233"
                        z3="-0.51336"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.87352"
                        y3="0.84227"
                        z3="-1.79721"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.71597"
                        y3="2.52595"
                        z3="-1.22326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.2235"
                        y3="-1.21813"
                        z3="0.06672"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.95455"
                        y3="0.43951"
                        z3="0.16914"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.72503"
                        y3="1.07644"
                        z3="-2.0021"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.6748"
                        y3="-0.79902"
                        z3="-3.6306"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.93967"
                        y3="-2.02442"
                        z3="-2.24428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
               </bondArray>
               <formula concise="C13H22O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H22O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h5,8,12,14H,2,4,6-7,9-10H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,10,15,6,9,7,14,8,4,5,12,1,3,2/CRV:2.3,5.3,8.3,11.3,13.3,15.1/rA:38OOO1C3CCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s7;s9;s6;s2s3s8;s10;s2;s14;s15;s5;s6;s6;s8;s8;s7;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s15;s16;s16;/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-6337.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=000251218-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">000251218</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000452 0.000076 0.099682 0.028134</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.585528e-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">1114.2018720816</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.090391"
                                 y3="-0.083799"
                                 z3="3.081372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.943319"
                                 y3="0.408252"
                                 z3="0.598301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.955278"
                                 y3="-1.708887"
                                 z3="0.658569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.407232"
                                 y3="-0.207137"
                                 z3="0.594995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.498747"
                                 y3="-0.506281"
                                 z3="1.796616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.088521"
                                 y3="-0.956504"
                                 z3="-0.697595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.434476"
                                 y3="0.683569"
                                 z3="0.714982">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.867135"
                                 y3="0.2208"
                                 z3="1.768824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.441321"
                                 y3="1.060452"
                                 z3="-0.351529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.904071"
                                 y3="1.029716"
                                 z3="0.166963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.368289"
                                 y3="-0.081243"
                                 z3="-1.759573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.928396"
                                 y3="-0.491034"
                                 z3="0.950951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.921208"
                                 y3="1.487749"
                                 z3="-0.899831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.09598"
                                 y3="-0.152846"
                                 z3="-0.189977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.859825"
                                 y3="0.038507"
                                 z3="-1.667051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.824853"
                                 y3="-0.980757"
                                 z3="-2.560459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.302531"
                                 y3="-1.600498"
                                 z3="1.819489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.454912"
                                 y3="-1.834748"
                                 z3="-0.472271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.025151"
                                 y3="-1.346404"
                                 z3="-1.142627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.761399"
                                 y3="1.263831"
                                 z3="1.429217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.229595"
                                 y3="0.258371"
                                 z3="2.81538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.553439"
                                 y3="1.205642"
                                 z3="1.677578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.226005"
                                 y3="2.090265"
                                 z3="-0.712346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.351347"
                                 y3="0.40086"
                                 z3="-1.235875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.984483"
                                 y3="1.67942"
                                 z3="1.062088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.147617"
                                 y3="0.00237"
                                 z3="0.503063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.592184"
                                 y3="0.309902"
                                 z3="-1.380119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.992658"
                                 y3="0.782301"
                                 z3="-2.051399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.149721"
                                 y3="-0.673853"
                                 z3="-2.667117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.01127"
                                 y3="-0.448342"
                                 z3="3.128626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.956223"
                                 y3="1.45233"
                                 z3="-0.513359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.873524"
                                 y3="0.842271"
                                 z3="-1.797213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.715971"
                                 y3="2.525946"
                                 z3="-1.223261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.2235"
                                 y3="-1.218125"
                                 z3="0.066723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.954545"
                                 y3="0.439508"
                                 z3="0.169141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.725033"
                                 y3="1.076441"
                                 z3="-2.002101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.674796"
                                 y3="-0.799023"
                                 z3="-3.630599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.939669"
                                 y3="-2.024425"
                                 z3="-2.24428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h5,8,12,14H,2,4,6-7,9-10H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,10,15,6,9,7,14,8,4,5,12,1,3,2/CRV:2.3,5.3,8.3,11.3,13.3,15.1/rA:38OOO1C3CCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s7;s9;s6;s2s3s8;s10;s2;s14;s15;s5;s6;s6;s8;s8;s7;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.281885 3.284690 4.727109 4.303428 7.845667 10.791055 9.603599 9.583330 3.129462 2.575204 0.000000 8.262512 4.458269 4.709730 6.635735 6.852651 5.596115 7.642340 6.170638 8.052892 9.558385 4.512481 4.912776 10.235708 3.526020 2.142712 1.095785 6.794479 5.301156 6.243319 6.192333 6.974793 8.425339 8.030270 7.519382 10.156136 9.775703 3.974528 5.174900 3.945997 8.839765 11.305058 9.860302 10.248766 3.761238 4.196396 2.484330 0.000000 7.578265 3.871808 3.530425 6.320868 6.191376 5.367996 7.531281 5.530507 8.220583 9.661967 4.750726 4.075047 10.553663 2.783416 2.143655 1.096538 5.889838 4.742187 6.103477 5.865885 6.177040 8.244680 8.403831 7.749697 10.212298 9.707449 4.171512 5.678271 4.327349 8.171036 11.567384 10.233112 10.722861 2.464024 3.595211 3.117706 1.869130 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H22O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.091629"
                                 y3="2.909242"
                                 z3="0.06788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.961318"
                                 y3="0.650105"
                                 z3="-1.003799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.366565"
                                 y3="0.804973"
                                 z3="1.251067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.196403"
                                 y3="0.423891"
                                 z3="0.399125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.340488"
                                 y3="1.697982"
                                 z3="0.452285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.653922"
                                 y3="-0.787939"
                                 z3="1.154836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.372529"
                                 y3="0.414452"
                                 z3="-0.293423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.871408"
                                 y3="1.701021"
                                 z3="-0.510187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.348856"
                                 y3="-0.736938"
                                 z3="-0.413051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.816761"
                                 y3="-0.308756"
                                 z3="-0.145973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.025448"
                                 y3="-1.865017"
                                 z3="0.228803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.100525"
                                 y3="1.004732"
                                 z3="0.043302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.817693"
                                 y3="-1.467033"
                                 z3="-0.343309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.250928"
                                 y3="-0.022183"
                                 z3="-0.61679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.094287"
                                 y3="-1.521075"
                                 z3="-0.670825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.308566"
                                 y3="-2.33751"
                                 z3="0.390221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.046216"
                                 y3="1.813364"
                                 z3="1.488375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.108243"
                                 y3="-0.459969"
                                 z3="1.88633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.470075"
                                 y3="-1.259967"
                                 z3="1.736588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.606071"
                                 y3="1.279713"
                                 z3="-1.493306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.142833"
                                 y3="2.762325"
                                 z3="-0.677614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.653934"
                                 y3="1.326852"
                                 z3="-0.842641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.295287"
                                 y3="-1.158593"
                                 z3="-1.440865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.077061"
                                 y3="-1.563116"
                                 z3="0.271625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.078203"
                                 y3="0.529469"
                                 z3="-0.823363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.896639"
                                 y3="0.086375"
                                 z3="0.886117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.818725"
                                 y3="-1.456886"
                                 z3="-0.354539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.770996"
                                 y3="-2.257531"
                                 z3="-0.485899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.36223"
                                 y3="-2.711288"
                                 z3="0.825566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.933296"
                                 y3="2.926331"
                                 z3="0.591756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.855358"
                                 y3="-1.143547"
                                 z3="-0.142116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.588949"
                                 y3="-2.309833"
                                 z3="0.336083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.778279"
                                 y3="-1.852712"
                                 z3="-1.379784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.547754"
                                 y3="0.319582"
                                 z3="0.389225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.960606"
                                 y3="0.344618"
                                 z3="-1.377577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.80102"
                                 y3="-1.939264"
                                 z3="-1.643886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.208003"
                                 y3="-3.425332"
                                 z3="0.304925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.584658"
                                 y3="-1.938914"
                                 z3="1.373729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h5,8,12,14H,2,4,6-7,9-10H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,10,15,6,9,7,14,8,4,5,12,1,3,2/CRV:2.3,5.3,8.3,11.3,13.3,15.1/rA:38OOO1C3CCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s7;s9;s6;s2s3s8;s10;s2;s14;s15;s5;s6;s6;s8;s8;s7;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8493530 0.2228699 0.1909611</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= 9870 NPrTT= 49230 LenC2= 8762 LenP2D= 27977.</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= 204 RedAO= T EigKep= 1.61D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 197 197 197 197 197 MxSgAt= 38 MxSgA2= 38.</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">-732.847439603066</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.847187111571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000252491495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.081441473201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234254361630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.268320193478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.813121279724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.178701271688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.910381078211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.247082713805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068381442117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250084427322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003001713517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250352269787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267842465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250384268235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031998448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250389211444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004943209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250579179854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189968410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250579412465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250579392786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250579515964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250579539893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250579540777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250579540852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.250579540875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-733.250579541</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">7.295093123552e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.938469617242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361507853265e+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=223078231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146266 IEndB=      146266 NGot=   939524096 MDV=   720753326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753326 LenY=   720711269</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=  20910 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523508 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=222943041.</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= 20910 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 1.86D+02 7.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 8.08D+01 2.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 1.11D-01 2.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 4.70D-05 4.55D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 3.91D-09 4.35D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 2.06D-13 3.48D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 511 with 117 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 151.80 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">184.656 6.883 145.444 -8.747 -7.016 125.293</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">253.431 13.518 229.395 -27.319 -25.150 258.137</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">PT2363.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb  7 16:19:08 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.80576 -18.76199 -18.75692 -10.03050 -9.96006 -9.95415 -9.91851 -9.91073 -9.90863 -9.90218 -9.89291 -9.89181 -9.89178 -9.89088 -9.88163 -9.87966 -1.00539 -0.93013 -0.92534 -0.74274 -0.72999 -0.71097 -0.69318 -0.65701 -0.64298 -0.61399 -0.56884 -0.55368 -0.52549 -0.51752 -0.49938 -0.47763 -0.45696 -0.44181 -0.42607 -0.41800 -0.41229 -0.40417 -0.39829 -0.38718 -0.38321 -0.37153 -0.36350 -0.35707 -0.35418 -0.34617 -0.33339 -0.32846 -0.32414 -0.31493 -0.30500 -0.29986 -0.29712 -0.29077 -0.28598 -0.28143 -0.26553 -0.25889 -0.24665 -0.23111 -0.22069 -0.20036</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.04917 -0.04469 -0.01765 0.04810 0.06620 0.08542 0.08874 0.09934 0.10275 0.11281 0.11727 0.11849 0.11925 0.12325 0.13196 0.13407 0.14108 0.14652 0.15173 0.15815 0.16437 0.16838 0.17433 0.17589 0.18116 0.18240 0.18789 0.19284 0.19746 0.20671 0.21037 0.21200 0.21517 0.22528 0.22760 0.24612 0.24781 0.25863 0.26505 0.27505 0.28379 0.28426 0.28856 0.29639 0.30691 0.31576 0.31802 0.32286 0.32787 0.33085 0.34373 0.35225 0.35960 0.37122 0.37763 0.38302 0.39080 0.40552 0.41473 0.41849 0.43484 0.44191 0.44687 0.46203 0.47481 0.47969 0.49414 0.50296 0.50567 0.51361 0.52778 0.53437 0.54874 0.56242 0.57355 0.58920 0.61065 0.62968 0.66352 0.68588 0.71781 0.73210 0.75476 0.77462 0.80471 0.81523 0.81928 0.84345 0.86902 0.87212 0.88733 0.89830 0.93114 0.94498 0.95528 0.97417 0.99870 1.00068 1.01762 1.02886 1.04235 1.05105 1.06036 1.06898 1.08371 1.09320 1.10318 1.11476 1.12441 1.14698 1.15414 1.16663 1.18596 1.19874 1.21867 1.24913 1.27898 1.28960 1.33236 1.34713 1.39519 1.41751 1.46157 1.69232 1.72193 1.77426 22.36355 22.39387 22.43543 22.54260 22.55403 22.59503 22.61375 22.63524 22.64792 22.66657 22.67477 22.68682 22.75926 41.50843 41.53245 41.55924</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.458345 -0.262518 -0.254531 0.368091 -0.201802 -0.553127 -0.346912 -0.534454 -0.430128 -0.351147 -0.690256 0.267528 -0.691145 -0.370035 -0.034038 -0.533850 0.229710 0.236960 0.209425 0.267624 0.276184 0.246319 0.197956 0.208798 0.197622 0.206202 0.238215 0.223975 0.215460 0.342291 0.218608 0.210551 0.208794 0.236187 0.227104 0.230186 0.220113 0.228384</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.116055 -0.262518 -0.254531 0.368091 0.027908 -0.106743 -0.100593 0.009355 -0.023373 0.052677 -0.012606 0.267528 -0.053192 0.093256 0.196147 -0.085352</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">6.85212760e-02 -7.46712875e-01 -1.42965145e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.84656448e+02 6.88252047e+00 1.45444018e+02 -8.74653983e+00 -7.01558485e+00 1.25292708e+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">-7.3897 -0.0007 -0.0003 0.0002 1.2736 11.9637 20.0104 22.9115 33.6288</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">19.5555 21.8779 33.5985 50.4882 50.8205 73.2945 77.8868 92.1871 101.8586 120.7835 141.9640 183.4027 200.4908 220.5238 228.4252 246.6234 265.4653 298.4268 315.6649 336.8081 354.9578 387.6441 394.2916 432.6724 444.5419 464.6304 557.1831 586.2553 624.0796 659.8726 667.7460 733.2725 760.0523 796.2374 833.7435 848.9664 882.9211 890.8333 906.2764 924.2654 944.1082 957.5191 964.8912 971.0864 1004.8195 1009.7231 1028.1123 1038.6683 1057.9059 1060.3250 1074.5448 1096.4749 1110.2533 1128.7353 1161.4285 1169.2840 1193.3894 1229.3326 1235.0582 1244.7911 1261.3362 1267.5703 1285.3041 1285.7905 1300.1847 1310.2614 1325.5690 1338.4280 1341.4368 1363.1894 1367.1397 1389.4445 1389.9284 1426.5431 1433.0824 1454.9301 1456.2015 1471.2623 1471.9579 1476.9033 1480.9827 1484.3708 1498.3663 1638.2923 1660.3911 1671.5624 2944.7791 2953.1237 2971.7714 2973.5578 2981.4719 2984.0291 3001.5262 3010.1922 3027.8496 3033.6825 3039.0873 3068.8551 3072.7672 3075.9602 3077.8076 3084.2876 3087.5966 3092.3226 3098.4005 3119.1013 3204.3832 3553.8511</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.5794 3.6438 3.3530 2.8445 3.1372 4.0265 2.4589 3.5592 2.6126 2.7571 4.4513 2.8370 1.1339 2.9941 1.1098 3.5832 2.5494 3.6787 3.1847 2.7687 2.4574 1.1439 2.7967 2.5844 3.1400 3.3031 3.0471 3.1593 3.1489 2.3402 3.6979 1.1625 1.8256 1.3388 5.4526 1.4021 1.7846 2.3192 1.4159 1.8326 2.2766 2.5864 1.7009 1.6119 1.2079 2.7849 2.7659 2.4479 2.0780 2.0547 1.6455 2.0516 2.1523 2.5200 2.0028 1.6572 1.6101 1.3569 1.1934 1.1811 1.2032 1.2438 1.2352 1.1195 1.3915 1.3625 1.3468 1.2710 1.5078 1.5695 1.5821 1.2132 1.2255 1.1579 1.0880 1.1279 1.0837 1.0521 1.0555 1.0431 1.0441 1.0714 1.0969 9.1709 4.6497 7.3181 1.0653 1.0836 1.0398 1.0564 1.0363 1.0602 1.0644 1.0933 1.0569 1.1001 1.0990 1.1005 1.0992 1.0990 1.0893 1.1004 1.0958 1.0671 1.0969 1.0982 1.1151 1.0654</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0008 0.0010 0.0022 0.0043 0.0048 0.0127 0.0088 0.0178 0.0160 0.0237 0.0529 0.0562 0.0269 0.0858 0.0341 0.1284 0.1059 0.1930 0.1870 0.1851 0.1824 0.1013 0.2562 0.2851 0.3656 0.4201 0.5574 0.6398 0.7226 0.6004 0.9715 0.3683 0.6214 0.5001 2.2331 0.5954 0.8197 1.0844 0.6852 0.9224 1.1956 1.3971 0.9330 0.8956 0.7186 1.6729 1.7225 1.5560 1.3702 1.3611 1.1194 1.4533 1.5631 1.8916 1.5917 1.3349 1.3510 1.2082 1.0725 1.0783 1.1279 1.1775 1.2022 1.0905 1.3859 1.3782 1.3943 1.3415 1.5986 1.7185 1.7422 1.3799 1.3950 1.3883 1.3164 1.4067 1.3540 1.3418 1.3474 1.3406 1.3493 1.3909 1.4510 14.5026 7.5526 12.0474 5.4428 5.5679 5.4104 5.5033 5.4273 5.5620 5.6499 5.8366 5.7091 5.9654 5.9802 6.1066 6.1150 6.1265 6.0795 6.1676 6.1547 6.0123 6.2045 6.2949 6.7459 7.9278</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.1613 0.3157 0.0090 0.2398 0.1740 1.1619 0.4912 1.5352 0.2802 1.5641 2.7900 0.3001 0.2235 3.0706 0.1237 0.6547 3.4891 22.8089 5.3476 4.3359 11.7699 152.3050 3.0691 2.6749 0.5131 13.4721 15.8099 3.3265 22.0166 10.3128 8.8674 7.8855 2.7671 6.6010 3.5188 2.1683 6.8067 75.0905 9.8067 3.4552 149.3571 35.9031 38.3496 28.6864 29.5213 15.6487 32.4829 10.2926 9.2164 9.7178 5.8143 10.5441 203.6050 43.1087 2.4125 12.9026 12.2448 0.1512 17.9561 9.3427 0.3618 3.3340 0.8301 1.3845 72.7955 29.8632 4.9168 9.3126 4.3774 8.8976 23.9599 5.2728 15.6704 10.2780 30.8171 25.2663 2.7497 10.3372 2.7606 12.9301 4.2355 12.0626 23.1370 122.3789 0.6384 0.9392 19.3550 20.2394 56.0808 21.5485 36.9799 24.2484 8.9577 5.4641 37.7600 21.1977 6.5617 65.5905 50.5762 48.3960 15.9109 54.6487 5.0105 3.6528 6.9301 11.6755 19.3433 2.9665</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        id="a35"
                        x3="-4.954545"
                        y3="0.439508"
                        z3="0.169141"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.725033"
                        y3="1.076441"
                        z3="-2.002101"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.674796"
                        y3="-0.799023"
                        z3="-3.630599"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.939669"
                        y3="-2.024425"
                        z3="-2.24428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h5,8,12,14H,2,4,6-7,9-10H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,10,15,6,9,7,14,8,4,5,12,1,3,2/CRV:2.3,5.3,8.3,11.3,13.3,15.1/rA:38OOO1C3CCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s7;s9;s6;s2s3s8;s10;s2;s14;s15;s5;s6;s6;s8;s8;s7;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
