<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262806</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-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.78242"
                        y3="-1.97527"
                        z3="-0.57956"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.1094"
                        y3="-2.47327"
                        z3="0.80919"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.31023"
                        y3="-1.19186"
                        z3="-1.64751"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.23079"
                        y3="1.42879"
                        z3="-0.01608"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.15001"
                        y3="0.3396"
                        z3="-0.34352"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67488"
                        y3="-0.04459"
                        z3="0.90216"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.74416"
                        y3="-0.89502"
                        z3="-1.05282"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.53971"
                        y3="2.66499"
                        z3="0.59681"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92055"
                        y3="1.86627"
                        z3="-1.32433"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.29021"
                        y3="0.90129"
                        z3="0.96404"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.72082"
                        y3="-1.14114"
                        z3="0.66341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.47361"
                        y3="-1.83476"
                        z3="-0.15227"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.60486"
                        y3="-0.83688"
                        z3="-0.52533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.86845"
                        y3="-0.07516"
                        z3="-0.24499"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.5529"
                        y3="0.8017"
                        z3="-1.08764"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.17596"
                        y3="0.85851"
                        z3="1.30233"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.01063"
                        y3="-0.39678"
                        z3="1.7052"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.41032"
                        y3="-0.56665"
                        z3="-1.88481"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.09319"
                        y3="-1.45571"
                        z3="-1.54913"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.12376"
                        y3="2.45266"
                        z3="1.58664"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.25078"
                        y3="3.48944"
                        z3="0.72171"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.27123"
                        y3="3.03422"
                        z3="-0.03815"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.2089"
                        y3="2.29267"
                        z3="-2.03774"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.42315"
                        y3="1.02499"
                        z3="-1.81806"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.6855"
                        y3="2.6261"
                        z3="-1.13243"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.93052"
                        y3="1.71011"
                        z3="1.33179"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.95316"
                        y3="0.1680"
                        z3="0.48766"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.83636"
                        y3="0.42188"
                        z3="1.83822"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.19937"
                        y3="-2.11536"
                        z3="0.50529"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.31968"
                        y3="-1.28515"
                        z3="1.58291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.35918"
                        y3="0.24146"
                        z3="-1.17746"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.59268"
                        y3="-0.69186"
                        z3="0.30389"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.68279"
                        y3="0.8226"
                        z3="0.35723"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.29921"
                        y3="-2.62243"
                        z3="-0.03336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C11H20O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H20O3/c1-8(12)5-6-9(7-10(13)14)11(2,3)4/h9,13H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,7,13,5,12,4,3,1,2/E:(2,3,4)/CRV:8.3,10.3,12.1,14.1/rA:34OO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s4;s6;s1s2s7;s3s11;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8697.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=000262806.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">000262806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">12 34 12 13 5 8 9 10 6 7 15 11 16 17 12 18 19 20 21 22 23 24 25 26 27 28 13 29 30 14 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3839 0.9921 1.2103 1.2133 1.569 1.5432 1.5423 1.5366 1.5426 1.5429 1.1231 1.5341 1.1076 1.113 1.492 1.1153 1.1233 1.0945 1.0959 1.0941 1.0942 1.0973 1.0951 1.0952 1.0973 1.0955 1.5124 1.1162 1.1067 1.5018 1.1003 1.0982 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">12 5 5 5 8 8 9 4 4 4 6 6 7 5 5 5 11 11 16 5 5 5 12 12 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 6 6 6 13 13 29 1 1 2 3 3 11 13 13 13 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">34 8 9 10 9 10 10 6 7 15 7 15 15 11 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 2 7 7 11 14 14 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">112.8853 109.3002 109.1454 111.6991 108.0557 109.294 109.2729 111.8827 112.7176 106.4856 112.2013 107.6273 105.4068 114.6402 109.3045 109.3951 109.3045 107.8197 106.0191 114.5065 109.7169 108.3896 110.1017 108.4653 105.225 111.9608 110.9379 111.8238 106.8268 107.9771 107.0485 111.8834 111.6559 111.1346 107.6558 107.3481 106.9089 111.3304 111.6552 111.9371 106.6231 107.3056 107.7151 112.1524 109.1107 109.4296 109.7127 111.2791 104.8859 118.4442 109.8737 131.6554 121.7473 121.6925 116.5601 111.2857 111.3048 112.0371 106.9201 107.7742 107.2674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">34 34 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 6 6 29 29 30 30 3 3 3 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">2 7 6 7 15 6 7 15 6 7 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 13 29 30 13 29 30 13 29 30 1 2 1 2 1 2 3 14 3 14 3 14 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">0.785 -177.5532 -56.4635 175.9755 60.8714 -174.4462 57.9928 -57.1112 64.6106 -62.9504 -178.0544 67.7571 -173.0022 -53.5718 -173.5798 -54.3391 65.0913 -54.7672 64.4735 -176.0961 60.1885 -60.5523 -179.8268 -58.5732 -179.3139 61.4116 -177.3992 61.86 -57.4145 -169.5099 71.4463 -49.4079 -48.4322 -167.476 71.6699 69.621 -49.4227 -170.2769 -178.0528 58.8512 -56.8266 -50.2157 -173.3116 71.0106 65.3 -57.796 -173.4738 77.2182 -47.1572 -161.5585 -50.1746 -174.55 71.0487 -167.0294 68.5952 -45.8061 -51.0301 70.7387 -175.024 72.0659 -166.1653 -51.928 -173.1167 -51.3479 62.8894 -121.4414 60.5144 2.7295 -175.3147 117.3769 -60.6673 89.2069 -90.9305 -32.217 147.6455 -147.8369 32.0257 -9.4569 109.6992 -130.1967 170.6804 -70.1634 49.9407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 7750 NPrTT= 38580 LenC2= 7345 LenP2D= 24728.</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= 180 RedAO= T EigKep= 2.13D-03 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 10 out of a maximum of 187</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="96">0.00179 0.00245 0.00262 0.00283 0.00342 0.00428 0.00586 0.00738 0.00814 0.00885 0.01269 0.01906 0.03120 0.03576 0.03784 0.04091 0.04346 0.04715 0.04761 0.05131 0.05183 0.05227 0.05286 0.05343 0.05439 0.05484 0.05516 0.05531 0.05594 0.05717 0.05920 0.07203 0.07400 0.08783 0.09041 0.10043 0.12368 0.12504 0.13366 0.14348 0.14966 0.15426 0.15669 0.15935 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16037 0.16067 0.16142 0.16297 0.19263 0.21675 0.23285 0.23969 0.24420 0.24591 0.25093 0.26065 0.27264 0.27536 0.28353 0.28505 0.28829 0.29666 0.30042 0.30971 0.31266 0.31630 0.31794 0.32070 0.32269 0.32863 0.32985 0.33116 0.33400 0.33622 0.33734 0.33923 0.34031 0.34075 0.34112 0.34164 0.34222 0.34279 0.34346 0.34354 0.34565 0.35345 0.46818 0.49003 0.81554 0.99351</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.89391327D-07.</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">0.00173087 0.00000126 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000069 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">2.66122 1.88350 2.37090 2.38971 2.99256 2.94238 2.93949 2.93462 2.93940 2.95901 2.10069 2.95377 2.08952 2.08689 2.85518 2.07831 2.09466 2.08778 2.09000 2.09276 2.09222 2.08692 2.09018 2.09118 2.08753 2.08770 2.88293 2.08440 2.09078 2.87951 2.08057 2.09294 2.09075 1.89855 1.90753 1.91279 1.97201 1.87643 1.89694 1.89570 1.97134 1.99521 1.83314 1.96780 1.87025 1.80796 2.01786 1.89552 1.92447 1.89535 1.85384 1.87138 2.03295 1.92612 1.86410 1.89722 1.87180 1.86354 1.95946 1.91899 1.94231 1.87144 1.88868 1.87982 1.94182 1.95634 1.92181 1.88911 1.88110 1.87066 1.91533 1.95052 1.95711 1.87078 1.87616 1.89042 1.96060 1.90353 1.87968 1.91488 1.91784 1.88554 2.10630 1.94881 2.22760 2.11748 2.11807 2.04735 1.93253 1.91180 1.93404 1.90232 1.91956 1.86202 0.01381 -3.09708 -0.98838 3.01365 1.04406 -3.04057 0.96145 -1.00813 1.12604 -1.15512 -3.12471 1.21874 -2.98262 -0.90127 -2.98952 -0.90770 1.17365 -0.94065 1.14117 -3.06066 0.91766 -1.20035 3.00212 -1.15388 3.01130 0.93059 3.07963 0.96162 -1.11909 -3.08159 1.12872 -0.99781 -0.96118 -3.03406 1.12260 1.07538 -0.99750 -3.12403 3.12157 0.98681 -1.05894 -0.86677 -3.00152 1.23591 1.11126 -1.02349 -3.06924 1.30860 -0.86500 -2.88429 -0.97430 3.13529 1.11600 -2.99007 1.11952 -0.89977 -0.98239 1.14445 -3.09660 1.15245 -3.00389 -0.96176 -3.12298 -0.99614 1.04600 -2.20949 0.96544 -0.02122 -3.12948 1.98754 -1.12072 1.56077 -1.55542 -0.55959 2.60740 -2.63024 0.53675 -0.15543 1.94307 -2.29040 2.96076 -1.22393 0.82578</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00004 0.00000 0.00003 0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00007 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 0.00000 0.00003 -0.00003 -0.00010 0.00015 0.00000 -0.00005 0.00004 -0.00003 -0.00005 -0.00002 0.00003 0.00006 -0.00001 -0.00001 -0.00007 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00004 0.00006 0.00004 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">0.00005 0.00002 0.00004 0.00005 -0.00005 0.00007 0.00008 0.00013 -0.00007 0.00004 0.00001 0.00004 0.00002 -0.00005 -0.00002 -0.00004 -0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00008 -0.00021 0.00022 0.00007 0.00005 -0.00016 0.00003 -0.00011 0.00019 0.00004 -0.00011 -0.00006 0.00005 -0.00010 0.00006 -0.00005 0.00015 -0.00009 0.00005 0.00000 -0.00001 0.00004 0.00008 -0.00002 -0.00010 -0.00009 0.00001 0.00005 0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00008 -0.00005 -0.00005 0.00002 0.00000 -0.00012 -0.00001 0.00001 -0.00017 0.00031 -0.00002 0.00006 0.00003 -0.00007 -0.00011 0.00003 0.00010 -0.00003 0.00002 -0.00006 0.00005 0.00005 -0.00003 0.00027 -0.00035 0.00131 0.00139 0.00121 0.00124 0.00132 0.00114 0.00101 0.00109 0.00091 -0.00133 -0.00133 -0.00130 -0.00115 -0.00115 -0.00113 -0.00118 -0.00118 -0.00116 -0.00093 -0.00098 -0.00094 -0.00083 -0.00088 -0.00084 -0.00069 -0.00074 -0.00070 -0.00040 -0.00038 -0.00041 -0.00073 -0.00071 -0.00074 -0.00074 -0.00072 -0.00075 0.00115 0.00097 0.00092 0.00122 0.00105 0.00099 0.00119 0.00102 0.00097 -0.00018 -0.00028 -0.00018 -0.00011 -0.00020 -0.00010 -0.00002 -0.00012 -0.00002 0.00046 0.00015 0.00013 0.00058 0.00027 0.00025 0.00066 0.00035 0.00033 0.00009 -0.00059 0.00014 -0.00054 0.00005 -0.00062 0.00071 -0.00040 0.00092 -0.00019 0.00086 -0.00025 -0.00047 -0.00041 -0.00047 0.00064 0.00070 0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00014 -0.00002 0.00002 0.00001 0.00015 -0.00011 -0.00006 -0.00022 -0.00001 -0.00008 -0.00003 0.00002 -0.00001 0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00004 -0.00001 0.00002 -0.00014 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00006 -0.00011 -0.00007 0.00015 -0.00005 -0.00016 0.00007 0.00006 0.00004 0.00009 -0.00009 0.00010 -0.00022 0.00012 0.00000 0.00001 -0.00002 -0.00019 0.00012 -0.00004 0.00003 -0.00004 0.00015 0.00006 0.00007 -0.00009 -0.00003 -0.00003 0.00001 -0.00008 0.00006 0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00007 0.00001 0.00006 -0.00004 0.00001 0.00004 -0.00007 0.00007 0.00021 -0.00033 0.00008 -0.00003 0.00005 -0.00004 0.00012 -0.00002 -0.00008 0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00022 0.00014 0.00014 0.00016 0.00020 0.00018 0.00020 0.00024 0.00027 0.00029 0.00033 0.00051 0.00056 0.00057 0.00055 0.00061 0.00061 0.00054 0.00059 0.00060 -0.00062 -0.00064 -0.00065 -0.00063 -0.00066 -0.00066 -0.00074 -0.00077 -0.00078 0.00023 0.00018 0.00021 0.00028 0.00023 0.00026 0.00025 0.00021 0.00024 -0.00049 -0.00040 -0.00031 -0.00050 -0.00041 -0.00032 -0.00054 -0.00044 -0.00035 0.00050 0.00051 0.00029 0.00063 0.00063 0.00042 0.00056 0.00056 0.00035 0.00010 0.00035 0.00045 -0.00012 0.00013 0.00023 -0.00014 0.00011 0.00021 0.00019 0.00058 0.00024 0.00062 0.00041 0.00079 -0.00045 -0.00124 -0.00054 -0.00133 -0.00057 -0.00136 -0.00069 -0.00075 -0.00070 0.00011 0.00005 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">-0.00009 0.00000 0.00006 0.00006 0.00009 -0.00004 0.00002 -0.00009 -0.00008 -0.00004 -0.00001 0.00006 0.00001 0.00000 -0.00004 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00012 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00008 -0.00019 0.00028 -0.00004 -0.00002 -0.00001 -0.00002 -0.00026 0.00026 0.00010 -0.00007 0.00003 -0.00004 0.00000 -0.00017 0.00007 0.00015 -0.00008 0.00003 -0.00020 0.00011 -0.00001 0.00011 -0.00006 0.00005 -0.00002 0.00007 -0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00005 0.00000 0.00005 -0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00008 -0.00008 0.00008 0.00004 -0.00002 0.00007 0.00003 0.00009 -0.00011 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00005 -0.00021 0.00145 0.00155 0.00141 0.00142 0.00153 0.00138 0.00128 0.00138 0.00124 -0.00082 -0.00076 -0.00074 -0.00060 -0.00055 -0.00052 -0.00064 -0.00059 -0.00056 -0.00155 -0.00162 -0.00159 -0.00146 -0.00154 -0.00151 -0.00144 -0.00151 -0.00148 -0.00017 -0.00020 -0.00020 -0.00045 -0.00047 -0.00048 -0.00049 -0.00051 -0.00052 0.00065 0.00058 0.00061 0.00072 0.00065 0.00067 0.00066 0.00058 0.00061 0.00032 0.00023 0.00011 0.00052 0.00043 0.00032 0.00054 0.00045 0.00033 0.00056 0.00050 0.00058 0.00046 0.00040 0.00048 0.00052 0.00047 0.00054 0.00028 -0.00001 0.00037 0.00008 0.00046 0.00017 0.00026 -0.00164 0.00038 -0.00152 0.00029 -0.00161 -0.00116 -0.00116 -0.00117 0.00074 0.00074 0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">2.66113 1.88350 2.37096 2.38977 2.99265 2.94234 2.93951 2.93453 2.93932 2.95897 2.10068 2.95383 2.08953 2.08689 2.85514 2.07825 2.09465 2.08779 2.09001 2.09276 2.09221 2.08689 2.09019 2.09121 2.08754 2.08769 2.88282 2.08436 2.09079 2.87951 2.08056 2.09296 2.09074 1.89847 1.90734 1.91307 1.97197 1.87641 1.89693 1.89568 1.97108 1.99548 1.83324 1.96773 1.87028 1.80793 2.01786 1.89535 1.92454 1.89550 1.85377 1.87140 2.03276 1.92623 1.86410 1.89733 1.87173 1.86359 1.95944 1.91907 1.94228 1.87146 1.88865 1.87983 1.94178 1.95639 1.92181 1.88916 1.88109 1.87061 1.91536 1.95053 1.95707 1.87079 1.87614 1.89044 1.96053 1.90345 1.87976 1.91492 1.91782 1.88560 2.10633 1.94889 2.22749 2.11749 2.11808 2.04737 1.93250 1.91181 1.93402 1.90233 1.91960 1.86201 0.01387 -3.09729 -0.98693 3.01520 1.04546 -3.03915 0.96298 -1.00675 1.12732 -1.15374 -3.12347 1.21793 -2.98338 -0.90200 -2.99012 -0.90824 1.17314 -0.94129 1.14059 -3.06122 0.91611 -1.20197 3.00053 -1.15534 3.00976 0.92908 3.07820 0.96011 -1.12057 -3.08176 1.12851 -0.99801 -0.96163 -3.03453 1.12212 1.07489 -0.99802 -3.12454 3.12222 0.98739 -1.05833 -0.86605 -3.00088 1.23659 1.11192 -1.02290 -3.06863 1.30892 -0.86477 -2.88418 -0.97378 3.13572 1.11631 -2.98953 1.11997 -0.89944 -0.98184 1.14495 -3.09602 1.15291 -3.00349 -0.96128 -3.12246 -0.99567 1.04654 -2.20921 0.96543 -0.02085 -3.12940 1.98800 -1.12055 1.56103 -1.55707 -0.55921 2.60588 -2.62995 0.53514 -0.15658 1.94191 -2.29157 2.96150 -1.22319 0.82651</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">0.000155 0.000028 0.005366 0.001731</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.635291e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">12 34 12 13 5 8 9 10 6 7 15 11 16 17 12 18 19 20 21 22 23 24 25 26 27 28 13 29 30 14 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4083 0.9967 1.2546 1.2646 1.5836 1.557 1.5555 1.5529 1.5555 1.5658 1.1116 1.5631 1.1057 1.1043 1.5109 1.0998 1.1084 1.1048 1.106 1.1074 1.1072 1.1044 1.1061 1.1066 1.1047 1.1048 1.5256 1.103 1.1064 1.5238 1.101 1.1075 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">12 5 5 5 8 8 9 4 4 4 6 6 7 5 5 5 11 11 16 5 5 5 12 12 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 6 6 6 13 13 29 1 1 2 3 3 11 13 13 13 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">34 8 9 10 9 10 10 6 7 15 7 15 15 11 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 2 7 7 11 14 14 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">108.7789 109.2932 109.5948 112.9879 107.5117 108.6865 108.6154 112.9497 114.3172 105.0314 112.7464 107.1577 103.5887 115.6146 108.6052 110.264 108.5954 106.2174 107.222 116.4797 110.3588 106.8053 108.7024 107.246 106.7728 112.2688 109.9503 111.2862 107.2257 108.2132 107.706 111.2582 112.0902 110.1115 108.2378 107.7789 107.1808 109.7402 111.7567 112.1342 107.1881 107.4959 108.3133 112.3344 109.064 107.6978 109.7145 109.8839 108.0334 120.6822 111.6584 127.6321 121.3228 121.3563 117.3044 110.7261 109.538 110.8126 108.995 109.9827 106.6856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">34 34 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 6 6 29 29 30 30 3 3 3 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">2 7 6 7 15 6 7 15 6 7 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 13 29 30 13 29 30 13 29 30 1 2 1 2 1 2 3 14 3 14 3 14 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">0.7915 -177.4498 -56.6299 172.6692 59.8202 -174.2119 55.0873 -57.7618 64.5174 -66.1834 -179.0325 69.8288 -170.8914 -51.6387 -171.2871 -52.0072 67.2454 -53.8955 65.3843 -175.363 52.5782 -68.775 172.009 -66.1122 172.5347 53.3186 176.45 55.0969 -64.1192 -176.5621 64.6707 -57.1702 -55.0716 -173.8388 64.3203 61.6146 -57.1526 -178.9935 178.8526 56.5402 -60.6726 -49.6622 -171.9745 70.8126 63.6707 -58.6416 -175.8544 74.977 -49.5609 -165.2578 -55.8233 179.6388 63.9419 -171.3184 64.1436 -51.5533 -56.2868 65.572 -177.4222 66.0307 -172.1104 -55.1047 -178.9335 -57.0746 59.9312 -126.5943 55.3156 -1.2159 -179.306 113.8776 -64.2125 89.4255 -89.1191 -32.0623 149.3931 -150.7017 30.7537 -8.9052 111.3297 -131.2302 169.6389 -70.1262</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.782419"
                                 y3="-1.975271"
                                 z3="-0.579558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.109397"
                                 y3="-2.47327"
                                 z3="0.80919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.310228"
                                 y3="-1.191865"
                                 z3="-1.64751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.230785"
                                 y3="1.428788"
                                 z3="-0.016081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.150005"
                                 y3="0.339599"
                                 z3="-0.343522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.674876"
                                 y3="-0.044588"
                                 z3="0.902157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.744156"
                                 y3="-0.895019"
                                 z3="-1.05282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.539712"
                                 y3="2.664993"
                                 z3="0.596814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.920553"
                                 y3="1.866272"
                                 z3="-1.32433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.290214"
                                 y3="0.901293"
                                 z3="0.964037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.720815"
                                 y3="-1.141137"
                                 z3="0.663412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.473605"
                                 y3="-1.834759"
                                 z3="-0.15227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.604864"
                                 y3="-0.83688"
                                 z3="-0.52533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.868449"
                                 y3="-0.075162"
                                 z3="-0.244987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.552903"
                                 y3="0.801695"
                                 z3="-1.087642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.175961"
                                 y3="0.85851"
                                 z3="1.302327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.010628"
                                 y3="-0.396777"
                                 z3="1.705202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.410315"
                                 y3="-0.566647"
                                 z3="-1.884807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.093191"
                                 y3="-1.455708"
                                 z3="-1.549133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.123759"
                                 y3="2.45266"
                                 z3="1.586644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.250781"
                                 y3="3.489442"
                                 z3="0.721712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.271225"
                                 y3="3.034216"
                                 z3="-0.038148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.2089"
                                 y3="2.29267"
                                 z3="-2.037735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.423145"
                                 y3="1.024991"
                                 z3="-1.818064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.6855"
                                 y3="2.626098"
                                 z3="-1.132428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.930519"
                                 y3="1.710113"
                                 z3="1.331787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.953159"
                                 y3="0.168004"
                                 z3="0.487663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.836362"
                                 y3="0.421883"
                                 z3="1.838223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.199374"
                                 y3="-2.115357"
                                 z3="0.505288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.319683"
                                 y3="-1.285154"
                                 z3="1.582907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.359181"
                                 y3="0.241463"
                                 z3="-1.177458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.592682"
                                 y3="-0.691864"
                                 z3="0.30389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.682791"
                                 y3="0.822599"
                                 z3="0.357233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.299211"
                                 y3="-2.622431"
                                 z3="-0.033364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O3/c1-8(12)5-6-9(7-10(13)14)11(2,3)4/h9,13H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,7,13,5,12,4,3,1,2/E:(2,3,4)/CRV:8.3,10.3,12.1,14.1/rA:34OO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s4;s6;s1s2s7;s3s11;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.230611 0.000000 5.262062 4.401274 0.000000 3.783212 3.990221 4.697676 0.000000 3.513394 3.187697 3.177816 1.568960 0.000000 4.227991 3.015090 3.239047 2.577895 1.542642 0.000000 2.354875 2.468068 3.125866 2.590698 1.542855 2.561019 0.000000 5.286363 5.174108 5.294762 1.543187 2.538417 2.985010 3.928966 0.000000 4.006863 4.903214 5.230311 1.542299 2.535262 3.917254 3.013695 2.497093 0.000000 3.301450 3.578545 5.689073 1.536643 2.570157 3.112921 3.112032 2.511921 2.510868 0.000000 4.745511 3.131442 2.385444 3.972174 2.589684 1.534082 3.013654 4.427307 5.123982 4.511125 0.000000 1.383948 1.210268 4.119035 3.275400 2.552710 2.988729 1.492045 4.656292 3.907828 3.065774 3.369090 0.000000 5.506514 4.272523 1.213307 4.483836 3.001077 2.527904 3.390805 4.838458 5.331494 5.403818 1.512357 4.215311 0.000000 6.925056 5.625048 2.375321 5.321320 4.041003 3.393491 4.754039 5.258228 6.200540 6.351719 2.563947 5.625151 1.501817 0.000000 4.369675 4.133595 2.715865 2.173254 1.123088 2.165727 2.135981 2.739175 2.703207 3.507509 2.864403 3.454352 2.685455 3.531542 0.000000 5.219251 4.070234 3.767245 2.802828 2.176298 1.107614 3.508337 2.589336 4.183696 3.482907 2.168794 4.048426 2.873402 3.242748 2.470502 0.000000 3.923595 2.514350 4.154421 2.790033 2.181501 1.113029 2.897066 3.298922 4.236422 2.725954 2.153438 2.767363 3.465510 4.353609 3.090935 1.773710 0.000000 2.360205 3.314119 3.780165 2.739732 2.187515 3.519621 1.115257 4.166520 2.548249 3.323399 4.077675 2.147975 4.247689 5.549407 2.522312 4.344850 3.856960 0.000000 3.078824 2.836078 2.234848 3.524695 2.176182 2.887636 1.123320 4.688905 3.891176 4.189522 2.764683 2.133016 2.782018 4.226024 2.349506 3.828684 3.423859 1.778662 0.000000 5.600668 5.083375 5.446706 2.200579 2.862037 2.709721 4.307971 1.094470 3.470748 2.736404 4.143692 4.819530 4.767273 5.067789 3.214866 2.076397 2.854145 4.777281 5.015526 0.000000 5.822569 5.965029 6.341028 2.188843 3.502562 4.028658 4.757009 1.095872 2.696213 2.799582 5.502367 5.400057 5.927746 6.312482 3.708237 3.626016 4.196180 4.824028 5.605132 1.758750 0.000000 5.891759 5.740775 4.960579 2.198618 2.744385 3.244402 4.183234 1.094130 2.796828 3.480618 4.475161 5.173430 4.546273 4.759310 2.482928 2.710925 3.858811 4.382230 4.740695 1.770358 1.761000 0.000000 4.776773 5.552393 4.967748 2.198603 2.793940 4.201708 3.368591 2.743590 1.094172 3.480777 5.260271 4.545406 5.160063 5.882180 2.495923 4.347458 4.762201 2.870479 3.998063 3.786720 3.008083 2.595960 0.000000 3.265662 4.567957 5.229566 2.198162 2.794853 4.259265 2.662901 3.473984 1.097327 2.788020 5.293604 3.443061 5.515306 6.577922 3.072497 4.766353 4.500563 1.887748 3.543746 4.349420 3.728058 3.803251 1.769083 0.000000 4.635478 5.679572 6.308680 2.189972 3.504167 4.750182 4.021619 2.756120 1.095128 2.743423 6.068996 4.725319 6.352065 7.144131 3.717218 4.895230 4.934051 3.519345 4.955392 3.739779 2.498323 3.179030 1.763832 1.761383 0.000000 4.154182 4.592416 6.690524 2.187461 3.523667 4.032670 4.153703 2.677301 2.845940 1.095181 5.496477 4.109883 6.369970 7.204123 4.337406 4.193957 3.619971 4.223877 5.240701 2.914486 2.521849 3.725740 3.828449 3.263186 2.640344 0.000000 2.400363 3.237154 5.840501 2.193150 2.928820 3.657819 2.895307 3.474420 2.689555 1.097334 4.857033 2.570925 5.738255 6.865147 3.895590 4.264986 3.234172 2.923815 4.008145 3.799068 3.739628 4.346067 3.732865 2.516291 2.956106 1.758169 0.000000 3.533700 3.157420 5.652320 2.195228 2.758728 2.720318 3.359356 2.872967 3.477799 1.095453 4.059153 3.030856 5.186073 6.093577 3.796516 3.090618 2.005294 3.875521 4.326974 2.668400 3.316537 3.845384 4.349322 3.751865 3.795308 1.764424 1.770791 0.000000 4.129309 2.356031 2.592561 4.328795 2.927134 2.172714 2.773848 5.087685 5.379109 4.635499 1.116248 2.766936 2.161499 3.442277 3.385933 3.078913 2.420210 3.862840 2.424752 4.877170 6.120774 5.260692 5.630049 5.327513 6.344742 5.689757 4.738943 4.174925 0.000000 5.584260 3.710640 3.231778 4.746374 3.528500 2.169750 4.060341 4.975156 6.030184 5.139523 1.106732 4.207367 2.174153 2.684018 3.822078 2.445837 2.496902 5.143362 3.846561 4.465610 6.023839 5.047867 6.193607 6.276766 6.908169 6.049736 5.578001 4.500208 1.762269 0.000000 7.501589 6.420428 2.544324 5.831488 4.586702 4.240369 5.229835 5.746363 6.488192 7.016825 3.501623 6.275596 2.160028 1.100260 3.848335 4.082030 5.273738 5.868600 4.606213 5.711953 6.754842 5.080244 5.995920 6.857422 7.437476 7.848119 7.499889 6.892869 4.286096 3.756292 0.000000 7.537886 5.995201 3.044267 6.205829 4.896543 4.015731 5.510333 6.139687 7.184524 7.095647 2.928946 6.189841 2.158716 1.098226 4.526245 3.882592 4.820914 6.390778 4.925705 5.811911 7.197496 5.716262 6.931739 7.528088 8.126735 7.963957 7.596898 6.702777 3.685300 2.674771 1.766356 0.000000 7.106658 5.833702 3.156103 4.964882 3.926152 3.177500 4.953415 4.613171 5.942590 6.004265 2.792732 5.823192 2.166729 1.096865 3.447361 2.679308 4.116460 5.735545 4.659414 4.319534 5.620056 4.084894 5.641420 6.485008 6.784308 6.743390 6.669433 5.728434 3.849788 2.793378 1.774964 1.767582 0.000000 0.992078 2.351049 6.009808 4.548743 4.334434 4.828441 3.248315 5.997400 4.869881 3.798620 5.280188 1.991834 6.187756 7.609777 5.260696 5.824791 4.334850 3.349928 3.894508 6.201973 6.490084 6.689222 5.704833 4.154074 5.397373 4.557467 2.859676 3.861426 4.559006 5.997717 8.256016 8.131593 7.795457 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8186128 0.5206233 0.3960904</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.91060 -9.90848 -9.90007 -9.89780 -9.89580 -9.89315 -9.87724 -9.87423 -9.87205 -1.02976 -0.98085 -0.94023 -0.76758 -0.71921 -0.69672 -0.66872 -0.62078 -0.61751 -0.61268 -0.56310 -0.53231 -0.48131 -0.46676 -0.44558 -0.44084 -0.41616 -0.41235 -0.41202 -0.40359 -0.39245 -0.38560 -0.38244 -0.36943 -0.35584 -0.34948 -0.33973 -0.33608 -0.33277 -0.32792 -0.31838 -0.31509 -0.31017 -0.30616 -0.28909 -0.27798 -0.27351 -0.26617 -0.26253 -0.22783 -0.19947</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.05646 -0.03762 0.04416 0.07284 0.08524 0.09645 0.10412 0.10536 0.12224 0.12373 0.12808 0.13043 0.13306 0.13833 0.14096 0.14680 0.15314 0.16479 0.17166 0.17529 0.18224 0.18469 0.18694 0.19670 0.20196 0.21051 0.21417 0.22466 0.22753 0.23624 0.24770 0.25580 0.26729 0.26806 0.27351 0.28867 0.29664 0.30042 0.31100 0.31906 0.33175 0.34933 0.35380 0.36518 0.37451 0.37736 0.39010 0.39711 0.41041 0.41514 0.43057 0.43546 0.44539 0.45469 0.46235 0.47268 0.50914 0.51734 0.52719 0.53084 0.54068 0.55547 0.56204 0.57152 0.58326 0.60060 0.63699 0.65364 0.67248 0.71137 0.72779 0.77434 0.79490 0.80272 0.82306 0.83630 0.87429 0.87937 0.88535 0.90793 0.91793 0.95276 0.97440 0.98741 1.00141 1.03792 1.05681 1.05853 1.07123 1.08549 1.10137 1.11647 1.12717 1.13224 1.15049 1.16625 1.19924 1.20847 1.23986 1.24491 1.27451 1.29683 1.31436 1.32120 1.35560 1.38355 1.41630 1.52729 1.67223 1.70573 1.77405 22.40230 22.43405 22.52449 22.61032 22.63203 22.65634 22.65955 22.66662 22.68458 22.70399 22.72427 41.48698 41.54631 41.56764</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="180">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  H  1S|2S|16  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="180">1.13232 0.85940 0.94987 0.88297 1.04467 1.19236 1.22660 0.25783 0.43250 0.45276 1.13243 0.85923 0.97101 0.83386 1.27563 1.07977 1.06389 0.42170 0.32530 0.25389 1.13245 0.85922 0.97292 0.84325 1.23634 1.04295 1.12798 0.40295 0.35002 0.22546 1.17438 0.81400 0.72608 0.47756 0.85439 0.85421 0.85894 -0.04324 -0.01682 -0.07160 1.17436 0.81402 0.72016 0.60280 0.87393 0.85326 0.87570 0.04523 0.03331 0.04874 1.17426 0.81416 0.71975 0.65075 0.88120 0.89246 0.89356 0.16923 0.13712 0.16539 1.17416 0.81409 0.71758 0.70324 0.93824 0.87954 0.89363 0.19322 0.12525 0.15919 1.17423 0.81422 0.72487 0.70990 0.91373 0.88897 0.91727 0.22893 0.18067 0.22817 1.17423 0.81421 0.72433 0.70994 0.91347 0.92132 0.88589 0.22594 0.23550 0.16601 1.17420 0.81422 0.72141 0.72552 0.90099 0.92491 0.90566 0.19928 0.21222 0.20214 1.17421 0.81412 0.72119 0.67814 0.89425 0.91162 0.89233 0.12286 0.18887 0.12467 1.17464 0.81382 0.81391 0.21683 0.80068 0.81588 0.83506 0.08460 0.14466 0.11462 1.17462 0.81383 0.79896 0.32158 0.86816 0.71666 0.88393 0.05920 0.10802 0.02442 1.17418 0.81426 0.72912 0.69783 0.89488 0.91325 0.94537 0.16996 0.20402 0.25907 0.51226 0.26335 0.51677 0.25481 0.51044 0.24668 0.50595 0.24641 0.49234 0.20908 0.51794 0.25668 0.51507 0.26679 0.51626 0.26930 0.51601 0.26698 0.51665 0.25656 0.51523 0.26743 0.51513 0.26516 0.51447 0.23672 0.51694 0.26503 0.50266 0.21555 0.51179 0.27874 0.50708 0.24150 0.50613 0.24555 0.50873 0.24860 0.47477 0.15886</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1563 1.8390 1.6023</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4441</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.5751 -88.6109 -92.8985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3193 -4.0813 -1.2196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7864 -2.2494 -6.5370 -4.3193 -4.0813 -1.2196</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.6984 33.1854 37.9632 9.3353 -5.9378 31.4820 -2.1502 21.8762 6.0732 7.8775</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2011.1844 -1335.5780 -553.7101 -171.3446 -20.8360 -140.6877 -10.1830 -55.3517 -40.1981 -511.1237 -495.9700 -337.0082 -47.0270 -15.9611 -41.5705</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.89071"
                                 y3="-2.11997"
                                 z3="-0.756773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.255652"
                                 y3="-2.475499"
                                 z3="0.843418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.443747"
                                 y3="-1.111103"
                                 z3="-1.727925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.245159"
                                 y3="1.434942"
                                 z3="0.003988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.193483"
                                 y3="0.300168"
                                 z3="-0.333697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.693001"
                                 y3="-0.08712"
                                 z3="0.884344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.801074"
                                 y3="-0.946324"
                                 z3="-1.060985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.495186"
                                 y3="2.68539"
                                 z3="0.550156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.985366"
                                 y3="1.863552"
                                 z3="-1.295241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.301039"
                                 y3="0.990715"
                                 z3="1.052504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.773159"
                                 y3="-1.183721"
                                 z3="0.612471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.613165"
                                 y3="-1.893777"
                                 z3="-0.209137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.709786"
                                 y3="-0.804149"
                                 z3="-0.530359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.961177"
                                 y3="-0.010939"
                                 z3="-0.174389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.477653"
                                 y3="0.747477"
                                 z3="-1.098701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.199955"
                                 y3="0.822866"
                                 z3="1.255229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.065025"
                                 y3="-0.470267"
                                 z3="1.707994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.413773"
                                 y3="-0.628685"
                                 z3="-1.91729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.050666"
                                 y3="-1.523316"
                                 z3="-1.47362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.067472"
                                 y3="2.511768"
                                 z3="1.553902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.194805"
                                 y3="3.537736"
                                 z3="0.635211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.325717"
                                 y3="2.989835"
                                 z3="-0.127969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.268881"
                                 y3="2.129487"
                                 z3="-2.096317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.650098"
                                 y3="1.068169"
                                 z3="-1.676149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.616431"
                                 y3="2.75037"
                                 z3="-1.098491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.968347"
                                 y3="1.839853"
                                 z3="1.293836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.938232"
                                 y3="0.173014"
                                 z3="0.670852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.834946"
                                 y3="0.655869"
                                 z3="1.996504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.268585"
                                 y3="-2.136422"
                                 z3="0.379216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.353391"
                                 y3="-1.322602"
                                 z3="1.544215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.458207"
                                 y3="0.361423"
                                 z3="-1.083503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.665618"
                                 y3="-0.66017"
                                 z3="0.381396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.713485"
                                 y3="0.834821"
                                 z3="0.494494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.372255"
                                 y3="-2.779989"
                                 z3="-0.185888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O3/c1-8(12)5-6-9(7-10(13)14)11(2,3)4/h9,13H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,7,13,5,12,4,3,1,2/E:(2,3,4)/CRV:8.3,10.3,12.1,14.1/rA:34OO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s4;s6;s1s2s7;s3s11;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.315260 0.000000 5.515195 4.707327 0.000000 3.990488 3.999537 4.805194 0.000000 3.648437 3.196580 3.300081 1.583593 0.000000 4.434945 3.082739 3.307204 2.616900 1.555465 0.000000 2.415900 2.484304 3.316748 2.646092 1.565840 2.598999 0.000000 5.526127 5.224852 5.314163 1.557042 2.561543 3.034845 3.984807 0.000000 4.120442 4.892209 5.352833 1.555509 2.565070 3.966027 3.058239 2.510287 0.000000 3.646582 3.626457 5.887395 1.552935 2.615378 3.186579 3.235561 2.526931 2.524560 0.000000 4.950057 3.300867 2.435654 4.042015 2.639098 1.563070 3.079527 4.485453 5.201129 4.639061 0.000000 1.408258 1.254626 4.402025 3.355774 2.616181 3.126997 1.510896 4.774429 3.928827 3.222608 3.556179 0.000000 5.757448 4.517230 1.264580 4.576095 3.112421 2.565723 3.553578 4.859654 5.454001 5.552960 1.525583 4.469718 0.000000 7.192742 5.858779 2.434426 5.406323 4.169337 3.436233 4.933561 5.258738 6.334935 6.459407 2.604225 5.883840 1.523770 0.000000 4.436783 4.142915 2.777727 2.157919 1.111639 2.162266 2.122623 2.724087 2.711220 3.522496 2.887208 3.484117 2.777224 3.683000 0.000000 5.426047 4.132651 3.766492 2.814041 2.177055 1.105727 3.535392 2.615268 4.211199 3.510873 2.183596 4.175902 2.848700 3.219222 2.463410 0.000000 4.187239 2.551986 4.227828 2.872288 2.197475 1.104334 2.940068 3.407726 4.320907 2.856991 2.151025 2.918577 3.480871 4.351362 3.087183 1.779117 0.000000 2.398348 3.325241 3.892177 2.824588 2.204460 3.546963 1.099797 4.232633 2.631522 3.497053 4.106615 2.134948 4.354091 5.684136 2.478186 4.359295 3.918498 0.000000 3.085702 2.825204 2.441603 3.551588 2.164284 2.834651 1.108444 4.701790 3.955771 4.269915 2.726551 2.122379 2.911677 4.389463 2.340809 3.777837 3.351386 1.772509 0.000000 5.896007 5.175847 5.495617 2.224576 2.910341 2.789417 4.397068 1.104804 3.495157 2.748422 4.234484 4.990621 4.801314 5.057773 3.232056 2.132597 2.988952 4.870744 5.045964 0.000000 6.068225 6.017146 6.358866 2.196070 3.524667 4.094565 4.810291 1.105982 2.674795 2.808061 5.576870 5.512648 5.954524 6.311315 3.686341 3.672849 4.336142 4.891040 5.622510 1.779742 0.000000 6.070495 5.771845 4.885038 2.214217 2.747035 3.259958 4.199229 1.107439 2.823499 3.505688 4.479051 5.255047 4.498890 4.714167 2.448177 2.715379 3.925688 4.395587 4.717516 1.792159 1.787352 0.000000 4.741581 5.463342 4.941734 2.212292 2.758572 4.200794 3.278927 2.812730 1.107156 3.503887 5.250607 4.457200 5.185387 5.968982 2.440404 4.362943 4.796958 2.767771 3.933437 3.861816 3.074069 2.675320 0.000000 3.326767 4.566211 5.540682 2.220638 2.902923 4.366593 2.802767 3.495065 1.104352 2.751979 5.465710 3.464171 5.791957 6.865036 3.196735 4.845210 4.603379 2.113283 3.748459 4.380315 3.682258 3.865894 1.791841 0.000000 4.890011 5.738679 6.396292 2.196861 3.529742 4.789084 4.118552 2.687366 1.106074 2.796898 6.137830 4.833797 6.428527 7.193311 3.685775 4.880581 5.043715 3.678972 5.051586 3.686368 2.376276 3.107329 1.788028 1.778938 0.000000 4.459958 4.664597 6.865124 2.190214 3.566421 4.157689 4.243234 2.717446 2.769501 1.106605 5.664639 4.246815 6.523774 7.321162 4.335024 4.290745 3.835300 4.338400 5.299448 2.989009 2.542055 3.767604 3.803315 3.085058 2.583818 0.000000 2.701509 3.142527 6.030653 2.214422 2.925566 3.646794 2.969785 3.506433 2.762498 1.104675 4.903197 2.608028 5.856438 6.953425 3.889678 4.229468 3.241763 3.108887 4.050902 3.806680 3.789744 4.384741 3.777796 2.528386 3.142752 1.779710 0.000000 4.049748 3.386836 5.941445 2.219216 2.872413 2.859973 3.603353 2.829458 3.509517 1.104762 4.279960 3.378570 5.401044 6.225147 3.864815 3.128578 2.227400 4.140682 4.510669 2.600811 3.250854 3.824819 4.386702 3.784553 3.817937 1.783299 1.791017 0.000000 4.311668 2.588867 2.621512 4.383418 2.929652 2.187714 2.788190 5.137118 5.421421 4.793175 1.103015 2.951190 2.163178 3.474796 3.335669 3.086989 2.447505 3.839565 2.300484 4.977009 6.191115 5.236864 5.546619 5.463517 6.415427 5.882082 4.807896 4.477099 0.000000 5.781949 3.852983 3.280212 4.788101 3.556192 2.172266 4.108442 5.016627 6.085959 5.220817 1.106392 4.374248 2.167871 2.694260 3.845598 2.452949 2.447431 5.162854 3.801336 4.534652 6.085957 5.050225 6.187992 6.412599 6.947814 6.195539 5.567845 4.654146 1.787828 0.000000 7.763417 6.664033 2.577142 5.904529 4.712131 4.272048 5.419478 5.710146 6.619733 7.116597 3.531753 6.535442 2.172902 1.100991 3.999260 4.037178 5.271073 6.012958 4.809454 5.662302 6.708166 4.989896 6.078765 7.167895 7.467114 7.936699 7.603984 7.012625 4.307257 3.764451 0.000000 7.779752 6.210501 3.096657 6.282453 5.004445 4.045124 5.661013 6.152654 7.308617 7.190975 2.948529 6.426012 2.162708 1.107535 4.659529 3.869600 4.791804 6.499534 5.048157 5.817054 7.213279 5.693569 7.009959 7.793610 8.176190 8.084558 7.654836 6.826263 3.703938 2.671584 1.797944 0.000000 7.342469 5.980994 3.215276 5.018854 4.029411 3.182025 5.096394 4.597893 6.061217 6.042365 2.802373 6.026072 2.178063 1.106375 3.607840 2.626156 4.060431 5.852122 4.780222 4.269677 5.605075 4.063067 5.763023 6.727654 6.802556 6.804110 6.686885 5.750925 3.849559 2.757942 1.807980 1.776048 0.000000 0.996705 2.373224 6.244112 4.725064 4.428748 4.992319 3.277056 6.220100 4.971579 4.110879 5.446167 1.969851 6.404204 7.838814 5.300759 5.996873 4.553735 3.385486 3.867023 6.476971 6.732692 6.853409 5.672466 4.189357 5.655880 4.867819 3.105255 4.351009 4.719208 6.156318 8.484711 8.332038 7.983576 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7817353 0.4916693 0.3746066</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= 178 178 179 179 179 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 7750 NPrTT= 38580 LenC2= 7313 LenP2D= 24496.</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= 180 RedAO= T EigKep= 2.29D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34.</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">-655.554688268942</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.708854910877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154166641935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.869583697201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160728786325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.876585481468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.992998215734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.874595961623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.998010480155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.986435942372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111839980749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987515333863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001079391491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987609152069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093818205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987623963915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014811847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987626666919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002703004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987893272824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266605905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987894501966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001229142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987894391207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987894548306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987894562346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987894563047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987894563089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987894563122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.987894563125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-655.987894563</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.534773869245e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.529964791066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.221125322103e+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=135772953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117978 IEndB=      117978 NGot=   939524096 MDV=   806715924</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715924 LenY=   806683083</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.14879903e-02 7.23519484e-01 6.30395762e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025681920 0.003019669 -0.018729700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031993163 -0.031246377 0.054458781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017412238 -0.021636710 -0.071277312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002330953 0.003761760 -0.003135367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007039363 0.007762197 -0.002889244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004211692 0.006184526 0.010175492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008795803 -0.001751283 -0.020691210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001385747 0.000579123 0.001906469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003197890 -0.001048106 -0.000113020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004869614 -0.002808036 0.000826865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002346169 -0.020981700 0.008111611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025598559 0.017156649 -0.041317515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017641275 0.013121659 0.061200029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013211516 0.010323354 -0.005345653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005378715 -0.002035409 0.004125592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000181774 -0.000830821 -0.001790895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005559643 0.000271472 -0.003014083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004131071 -0.005998073 0.009225788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005365174 0.003763387 0.007093953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242385 -0.000691205 0.006267374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005619434 0.004166938 0.000115096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006709760 0.001622039 -0.005413055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006573863 0.002841921 -0.004676004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003643228 -0.001708165 -0.001869680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004654082 0.005064266 0.002616890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002774460 0.006619681 0.001639506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002004263 -0.002394264 -0.002314680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001667773 -0.001296620 0.005745750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002599770 0.007379866 -0.001809457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001892001 0.003921166 -0.000412391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000762648 -0.000491649 -0.002951798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001214333 -0.004186169 0.004914418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002249510 0.003267395 0.005573120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003370900 -0.001722481 0.003754330</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071277312</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014474609</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">-656.003225690941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003248679058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022988118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003247883623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000795435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003248886565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001002942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003248929034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003248935481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003248935864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003248935958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003248935986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-656.003248936</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">6.527028072135e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.487578599990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.200399450881e+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=135772953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117978 IEndB=      117978 NGot=   939524096 MDV=   806715924</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715924 LenY=   806683083</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=  16290 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="180">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.527028072135D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT2214.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 04:40:09 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.431270 -0.216715 -0.193536 0.372095 -0.041526 -0.497894 -0.598145 -0.780970 -0.770836 -0.780553 -0.522277 0.185304 0.230617 -0.801943 0.224392 0.228425 0.242883 0.247638 0.298585 0.225379 0.218146 0.214440 0.217018 0.226787 0.217340 0.219714 0.248812 0.218032 0.281797 0.209473 0.251423 0.248323 0.242669 0.366370</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">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  H  1S|2S|16  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">1.13240 0.85932 0.95569 0.89337 1.04745 1.18001 1.20948 0.27956 0.42323 0.44213 1.13252 0.85916 0.97453 0.85580 1.24751 1.08765 1.04439 0.43276 0.35640 0.25787 1.13254 0.85915 0.97607 0.86779 1.22927 1.04571 1.08992 0.42094 0.37040 0.23770 1.17443 0.81403 0.72491 0.49660 0.84740 0.84562 0.85220 -0.03704 0.00817 -0.05656 1.17439 0.81403 0.72070 0.61799 0.86872 0.84430 0.87629 0.03465 0.03185 0.04144 1.17429 0.81417 0.72080 0.66200 0.87114 0.88847 0.89497 0.15890 0.12686 0.17840 1.17419 0.81411 0.72103 0.69823 0.92943 0.87591 0.89742 0.17695 0.12337 0.16896 1.17427 0.81424 0.72357 0.71630 0.90596 0.88077 0.91212 0.22091 0.18000 0.22624 1.17427 0.81424 0.72311 0.71747 0.90603 0.91470 0.88034 0.22218 0.23531 0.16562 1.17425 0.81424 0.72174 0.72450 0.89325 0.91762 0.89632 0.19730 0.20512 0.19695 1.17425 0.81414 0.72326 0.67664 0.88447 0.90689 0.89168 0.12021 0.18459 0.12260 1.17474 0.81387 0.81371 0.25578 0.78536 0.79601 0.82183 0.09818 0.15346 0.10324 1.17473 0.81387 0.79912 0.35343 0.85001 0.70428 0.86419 0.07123 0.12230 0.01651 1.17421 0.81429 0.72823 0.70595 0.88732 0.90493 0.94179 0.16959 0.19645 0.25363 0.51580 0.26341 0.51709 0.26461 0.51213 0.23265 0.51172 0.23250 0.50014 0.21053 0.51349 0.26771 0.51106 0.27568 0.51086 0.27852 0.51089 0.27536 0.51279 0.25914 0.51106 0.27828 0.51047 0.28052 0.51344 0.25316 0.51228 0.26965 0.50845 0.22110 0.51162 0.28374 0.50593 0.24021 0.50277 0.25331 0.50497 0.25824 0.47398 0.15638</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.422637 -0.248585 -0.229490 0.330251 -0.024367 -0.489982 -0.579598 -0.754399 -0.753272 -0.741305 -0.498720 0.183805 0.230324 -0.776389 0.220782 0.218308 0.255228 0.255777 0.289324 0.218796 0.213260 0.210615 0.213745 0.228071 0.210661 0.209009 0.233407 0.218070 0.270447 0.204635 0.253861 0.243924 0.236795 0.369648</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">-5.61489287e-02 7.29237010e-01 7.10076899e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1427 1.8535 1.8048</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5910</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.1518 -87.9300 -94.2311</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1057 -5.6878 -0.9654</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6192 -1.1591 -7.4601 -4.1057 -5.6878 -0.9654</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.5119 31.7884 43.5654 10.2730 -4.8455 35.4268 -3.0640 24.3431 6.1160 9.5820</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2149.4609 -1367.3842 -573.8868 -162.2474 -28.5938 -124.1029 -18.7456 -54.9660 -55.0588 -535.3363 -536.3577 -351.8694 -53.0434 -17.3287 -31.7583</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-656.0032489</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.314E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.766E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.4081619,-0.861729,-5.5464329,-3.0525004,-4.2287663,-0.7177592</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0561489 0.729237 0.7100769</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.89071021"
                        y3="-2.11997014"
                        z3="-0.75677346">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014210 0.000030247 0.000028736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000024426 0.000010714 0.000041342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004752 -0.000070372 -0.000020522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009976 0.000008336 0.000012751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015310 -0.000012443 0.000011311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000039022 0.000033173 -0.000024225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026251 -0.000005802 -0.000026075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012922 -0.000025131 -0.000014875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000024948 0.000024824 -0.000010779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000025137 0.000010419 -0.000012162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000039486 -0.000073661 -0.000004121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000039976 -0.000019562 -0.000045499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000116521 0.000135714 0.000005526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000039089 -0.000050158 -0.000001334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000721 -0.000015941 -0.000003495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016491 0.000037089 -0.000006378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011018 -0.000004706 -0.000008174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000029530 -0.000025470 0.000023757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015964 -0.000005897 0.000019892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000030430 -0.000013581 0.000002597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000020004 0.000004643 0.000001018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002421 0.000000202 -0.000005086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002846 -0.000002731 0.000003158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011391 0.000040516 0.000019857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007994 0.000007917 -0.000001801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001680 0.000011301 0.000011046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006441 0.000006931 0.000011772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006188 0.000018004 -0.000003336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000009294 -0.000001164 0.000000629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000281 -0.000007247 0.000001946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011390 -0.000025687 -0.000009029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007939 -0.000012582 -0.000007969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004362 -0.000023398 -0.000011821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005350 0.000015502 0.000021344</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.25565196"
                        y3="-2.47549896"
                        z3="0.84341765"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.44374664"
                        y3="-1.11110276"
                        z3="-1.72792481"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.24515931"
                        y3="1.43494157"
                        z3="0.0039878"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.193483"
                        y3="0.30016773"
                        z3="-0.33369679"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.69300116"
                        y3="-0.08712023"
                        z3="0.88434443"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80107361"
                        y3="-0.94632373"
                        z3="-1.06098502"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4951863"
                        y3="2.68538959"
                        z3="0.55015578"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.98536609"
                        y3="1.86355201"
                        z3="-1.29524122"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.30103927"
                        y3="0.99071506"
                        z3="1.05250432"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.77315887"
                        y3="-1.18372057"
                        z3="0.61247058"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61316476"
                        y3="-1.89377708"
                        z3="-0.20913664"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.70978599"
                        y3="-0.80414916"
                        z3="-0.53035862"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.96117716"
                        y3="-0.01093929"
                        z3="-0.17438898"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.47765328"
                        y3="0.7474773"
                        z3="-1.09870085"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.199955"
                        y3="0.82286616"
                        z3="1.2552294"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.06502505"
                        y3="-0.47026713"
                        z3="1.70799419"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.4137729"
                        y3="-0.62868525"
                        z3="-1.9172901"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.05066592"
                        y3="-1.52331624"
                        z3="-1.47361968"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.06747248"
                        y3="2.51176831"
                        z3="1.55390243"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.19480495"
                        y3="3.5377361"
                        z3="0.63521129"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.32571726"
                        y3="2.9898347"
                        z3="-0.12796853"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.26888128"
                        y3="2.12948666"
                        z3="-2.09631667"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.65009801"
                        y3="1.0681695"
                        z3="-1.67614854"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.61643084"
                        y3="2.75036988"
                        z3="-1.09849071"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.96834668"
                        y3="1.83985284"
                        z3="1.29383598"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.93823205"
                        y3="0.17301422"
                        z3="0.67085203"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.83494584"
                        y3="0.65586928"
                        z3="1.9965038"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.26858547"
                        y3="-2.13642248"
                        z3="0.37921608"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.35339077"
                        y3="-1.3226022"
                        z3="1.54421472"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.45820706"
                        y3="0.36142309"
                        z3="-1.08350312"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.66561824"
                        y3="-0.66017029"
                        z3="0.38139582"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.71348502"
                        y3="0.8348205"
                        z3="0.49449425"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.37225535"
                        y3="-2.77998901"
                        z3="-0.18588782"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20O3/c1-8(12)5-6-9(7-10(13)14)11(2,3)4/h9,13H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,7,13,5,12,4,3,1,2/E:(2,3,4)/CRV:8.3,10.3,12.1,14.1/rA:34OO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s4;s6;s1s2s7;s3s11;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262806</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-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H20O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.89071"
                        y3="-2.11997"
                        z3="-0.75677"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.25565"
                        y3="-2.4755"
                        z3="0.84342"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.44375"
                        y3="-1.1111"
                        z3="-1.72793"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.24516"
                        y3="1.43494"
                        z3="0.00399"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.19348"
                        y3="0.30017"
                        z3="-0.3337"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6930"
                        y3="-0.08712"
                        z3="0.88434"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80107"
                        y3="-0.94632"
                        z3="-1.06099"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.49519"
                        y3="2.68539"
                        z3="0.55016"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.98537"
                        y3="1.86355"
                        z3="-1.29524"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.30104"
                        y3="0.99072"
                        z3="1.0525"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.77316"
                        y3="-1.18372"
                        z3="0.61247"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61317"
                        y3="-1.89378"
                        z3="-0.20914"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.70979"
                        y3="-0.80415"
                        z3="-0.53036"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.96118"
                        y3="-0.01094"
                        z3="-0.17439"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.47765"
                        y3="0.74748"
                        z3="-1.0987"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.19996"
                        y3="0.82287"
                        z3="1.25523"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.06503"
                        y3="-0.47027"
                        z3="1.70799"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.41377"
                        y3="-0.62869"
                        z3="-1.91729"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.05067"
                        y3="-1.52332"
                        z3="-1.47362"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.06747"
                        y3="2.51177"
                        z3="1.5539"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.19481"
                        y3="3.53774"
                        z3="0.63521"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.32572"
                        y3="2.98984"
                        z3="-0.12797"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.26888"
                        y3="2.12949"
                        z3="-2.09632"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.6501"
                        y3="1.06817"
                        z3="-1.67615"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.61643"
                        y3="2.75037"
                        z3="-1.09849"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.96835"
                        y3="1.83985"
                        z3="1.29384"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.93823"
                        y3="0.17301"
                        z3="0.67085"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.83495"
                        y3="0.65587"
                        z3="1.9965"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.26859"
                        y3="-2.13642"
                        z3="0.37922"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.35339"
                        y3="-1.3226"
                        z3="1.54422"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.45821"
                        y3="0.36142"
                        z3="-1.0835"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.66562"
                        y3="-0.66017"
                        z3="0.3814"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.71349"
                        y3="0.83482"
                        z3="0.49449"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.37226"
                        y3="-2.77999"
                        z3="-0.18589"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <formula concise="C11H20O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H20O3/c1-8(12)5-6-9(7-10(13)14)11(2,3)4/h9,13H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,7,13,5,12,4,3,1,2/E:(2,3,4)/CRV:8.3,10.3,12.1,14.1/rA:34OO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s4;s6;s1s2s7;s3s11;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9338.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=000262806-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">000262806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000393 0.000102 0.073847 0.029592</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.781237e-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">978.4730763705</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.89071"
                                 y3="-2.11997"
                                 z3="-0.756773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.255652"
                                 y3="-2.475499"
                                 z3="0.843418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.443747"
                                 y3="-1.111103"
                                 z3="-1.727925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.245159"
                                 y3="1.434942"
                                 z3="0.003988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.193483"
                                 y3="0.300168"
                                 z3="-0.333697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.693001"
                                 y3="-0.08712"
                                 z3="0.884344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.801074"
                                 y3="-0.946324"
                                 z3="-1.060985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.495186"
                                 y3="2.68539"
                                 z3="0.550156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.985366"
                                 y3="1.863552"
                                 z3="-1.295241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.301039"
                                 y3="0.990715"
                                 z3="1.052504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.773159"
                                 y3="-1.183721"
                                 z3="0.612471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.613165"
                                 y3="-1.893777"
                                 z3="-0.209137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.709786"
                                 y3="-0.804149"
                                 z3="-0.530359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.961177"
                                 y3="-0.010939"
                                 z3="-0.174389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.477653"
                                 y3="0.747477"
                                 z3="-1.098701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.199955"
                                 y3="0.822866"
                                 z3="1.255229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.065025"
                                 y3="-0.470267"
                                 z3="1.707994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.413773"
                                 y3="-0.628685"
                                 z3="-1.91729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.050666"
                                 y3="-1.523316"
                                 z3="-1.47362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.067472"
                                 y3="2.511768"
                                 z3="1.553902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.194805"
                                 y3="3.537736"
                                 z3="0.635211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.325717"
                                 y3="2.989835"
                                 z3="-0.127969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.268881"
                                 y3="2.129487"
                                 z3="-2.096317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.650098"
                                 y3="1.068169"
                                 z3="-1.676149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.616431"
                                 y3="2.75037"
                                 z3="-1.098491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.968347"
                                 y3="1.839853"
                                 z3="1.293836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.938232"
                                 y3="0.173014"
                                 z3="0.670852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.834946"
                                 y3="0.655869"
                                 z3="1.996504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.268585"
                                 y3="-2.136422"
                                 z3="0.379216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.353391"
                                 y3="-1.322602"
                                 z3="1.544215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.458207"
                                 y3="0.361423"
                                 z3="-1.083503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.665618"
                                 y3="-0.66017"
                                 z3="0.381396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.713485"
                                 y3="0.834821"
                                 z3="0.494494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.372255"
                                 y3="-2.779989"
                                 z3="-0.185888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O3/c1-8(12)5-6-9(7-10(13)14)11(2,3)4/h9,13H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,7,13,5,12,4,3,1,2/E:(2,3,4)/CRV:8.3,10.3,12.1,14.1/rA:34OO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s4;s6;s1s2s7;s3s11;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.315260 0.000000 5.515195 4.707328 0.000000 3.990488 3.999538 4.805195 0.000000 3.648437 3.196581 3.300082 1.583593 0.000000 4.434944 3.082739 3.307205 2.616900 1.555464 0.000000 2.415899 2.484304 3.316749 2.646093 1.565841 2.598999 0.000000 5.526127 5.224853 5.314164 1.557042 2.561543 3.034845 3.984807 0.000000 4.120442 4.892209 5.352834 1.555509 2.565069 3.966026 3.058239 2.510288 0.000000 3.646581 3.626457 5.887395 1.552935 2.615378 3.186578 3.235560 2.526931 2.524559 0.000000 4.950057 3.300867 2.435655 4.042016 2.639099 1.563071 3.079527 4.485453 5.201129 4.639061 0.000000 1.408258 1.254627 4.402026 3.355774 2.616182 3.126997 1.510895 4.774429 3.928826 3.222608 3.556179 0.000000 5.757448 4.517231 1.264580 4.576095 3.112421 2.565723 3.553578 4.859654 5.454001 5.552960 1.525584 4.469718 0.000000 7.192742 5.858779 2.434426 5.406323 4.169336 3.436232 4.933562 5.258738 6.334935 6.459406 2.604225 5.883840 1.523770 0.000000 4.436782 4.142915 2.777727 2.157919 1.111638 2.162266 2.122623 2.724087 2.711220 3.522496 2.887208 3.484116 2.777224 3.683000 0.000000 5.426046 4.132651 3.766492 2.814040 2.177055 1.105727 3.535392 2.615268 4.211199 3.510873 2.183596 4.175902 2.848700 3.219221 2.463410 0.000000 4.187238 2.551986 4.227828 2.872288 2.197476 1.104335 2.940068 3.407726 4.320907 2.856990 2.151025 2.918577 3.480871 4.351362 3.087183 1.779116 0.000000 2.398348 3.325242 3.892178 2.824588 2.204460 3.546962 1.099797 4.232633 2.631522 3.497052 4.106616 2.134948 4.354090 5.684136 2.478185 4.359295 3.918498 0.000000 3.085702 2.825205 2.441603 3.551588 2.164284 2.834651 1.108444 4.701790 3.955770 4.269915 2.726551 2.122379 2.911677 4.389463 2.340808 3.777837 3.351386 1.772509 0.000000 5.896006 5.175847 5.495617 2.224575 2.910341 2.789417 4.397068 1.104803 3.495156 2.748422 4.234484 4.990621 4.801314 5.057772 3.232056 2.132596 2.988952 4.870744 5.045964 0.000000 6.068225 6.017146 6.358866 2.196069 3.524667 4.094565 4.810291 1.105981 2.674794 2.808060 5.576870 5.512647 5.954523 6.311315 3.686341 3.672849 4.336141 4.891040 5.622510 1.779742 0.000000 6.070495 5.771845 4.885039 2.214217 2.747035 3.259958 4.199229 1.107439 2.823498 3.505687 4.479052 5.255047 4.498891 4.714167 2.448178 2.715379 3.925688 4.395587 4.717516 1.792160 1.787352 0.000000 4.741581 5.463343 4.941735 2.212292 2.758572 4.200794 3.278928 2.812730 1.107156 3.503887 5.250608 4.457200 5.185387 5.968981 2.440404 4.362943 4.796958 2.767771 3.933437 3.861816 3.074069 2.675320 0.000000 3.326767 4.566211 5.540683 2.220639 2.902923 4.366592 2.802766 3.495066 1.104352 2.751979 5.465711 3.464171 5.791957 6.865036 3.196735 4.845210 4.603379 2.113282 3.748458 4.380316 3.682258 3.865894 1.791842 0.000000 4.890011 5.738679 6.396293 2.196861 3.529742 4.789084 4.118552 2.687367 1.106074 2.796898 6.137831 4.833797 6.428528 7.193311 3.685775 4.880581 5.043716 3.678971 5.051586 3.686368 2.376276 3.107329 1.788028 1.778939 0.000000 4.459958 4.664597 6.865125 2.190214 3.566422 4.157689 4.243234 2.717447 2.769500 1.106606 5.664639 4.246815 6.523774 7.321162 4.335024 4.290745 3.835300 4.338400 5.299449 2.989010 2.542055 3.767605 3.803316 3.085059 2.583818 0.000000 2.701508 3.142527 6.030654 2.214422 2.925566 3.646793 2.969785 3.506433 2.762498 1.104676 4.903197 2.608028 5.856438 6.953425 3.889678 4.229468 3.241763 3.108887 4.050902 3.806680 3.789744 4.384742 3.777796 2.528386 3.142753 1.779710 0.000000 4.049747 3.386835 5.941446 2.219217 2.872414 2.859974 3.603353 2.829458 3.509517 1.104763 4.279960 3.378570 5.401044 6.225147 3.864816 3.128578 2.227400 4.140682 4.510670 2.600812 3.250855 3.824820 4.386703 3.784553 3.817938 1.783300 1.791017 0.000000 4.311667 2.588866 2.621513 4.383417 2.929652 2.187713 2.788189 5.137118 5.421420 4.793174 1.103015 2.951189 2.163178 3.474796 3.335669 3.086988 2.447505 3.839564 2.300484 4.977008 6.191114 5.236864 5.546619 5.463516 6.415427 5.882082 4.807895 4.477099 0.000000 5.781949 3.852983 3.280213 4.788101 3.556192 2.172266 4.108443 5.016627 6.085959 5.220817 1.106392 4.374249 2.167872 2.694260 3.845598 2.452949 2.447431 5.162854 3.801336 4.534652 6.085957 5.050225 6.187992 6.412600 6.947815 6.195539 5.567846 4.654147 1.787828 0.000000 7.763417 6.664033 2.577142 5.904529 4.712131 4.272047 5.419478 5.710146 6.619732 7.116596 3.531753 6.535442 2.172902 1.100991 3.999260 4.037178 5.271073 6.012958 4.809454 5.662302 6.708166 4.989897 6.078765 7.167895 7.467114 7.936700 7.603984 7.012625 4.307257 3.764451 0.000000 7.779752 6.210501 3.096657 6.282453 5.004445 4.045124 5.661013 6.152654 7.308616 7.190975 2.948529 6.426012 2.162708 1.107536 4.659529 3.869599 4.791804 6.499534 5.048157 5.817053 7.213279 5.693569 7.009959 7.793609 8.176190 8.084558 7.654836 6.826263 3.703938 2.671583 1.797943 0.000000 7.342469 5.980994 3.215276 5.018854 4.029411 3.182025 5.096394 4.597893 6.061216 6.042365 2.802373 6.026072 2.178063 1.106375 3.607840 2.626156 4.060431 5.852122 4.780222 4.269676 5.605075 4.063068 5.763023 6.727654 6.802556 6.804110 6.686885 5.750926 3.849560 2.757942 1.807980 1.776048 0.000000 0.996705 2.373224 6.244112 4.725064 4.428748 4.992319 3.277056 6.220101 4.971579 4.110879 5.446167 1.969850 6.404204 7.838813 5.300758 5.996873 4.553735 3.385486 3.867023 6.476971 6.732692 6.853409 5.672466 4.189357 5.655881 4.867819 3.105255 4.351008 4.719207 6.156318 8.484711 8.332037 7.983576 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H20O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.503058"
                                 y3="-2.294225"
                                 z3="0.556111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.909284"
                                 y3="-2.326487"
                                 z3="-1.122957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.713859"
                                 y3="-0.728782"
                                 z3="1.422452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.320221"
                                 y3="1.480665"
                                 z3="0.031611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.12907"
                                 y3="0.458034"
                                 z3="0.239335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.742469"
                                 y3="0.274939"
                                 z3="-1.035956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.554001"
                                 y3="-0.904667"
                                 z3="0.883026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.746555"
                                 y3="2.850483"
                                 z3="-0.436239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.047916"
                                 y3="1.71601"
                                 z3="1.386115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.361697"
                                 y3="0.994588"
                                 z3="-1.012738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.954524"
                                 y3="-0.701426"
                                 z3="-0.891652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.286033"
                                 y3="-1.874614"
                                 z3="-0.014824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.889389"
                                 y3="-0.300933"
                                 z3="0.245466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.022434"
                                 y3="0.662013"
                                 z3="-0.087432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.517904"
                                 y3="0.92268"
                                 z3="1.01475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.122589"
                                 y3="1.265083"
                                 z3="-1.348617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.128232"
                                 y3="-0.116504"
                                 z3="-1.86604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.161591"
                                 y3="-0.729779"
                                 z3="1.782916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.376722"
                                 y3="-1.405032"
                                 z3="1.217746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.345828"
                                 y3="2.807224"
                                 z3="-1.464897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.54426"
                                 y3="3.616501"
                                 z3="-0.427442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.06194"
                                 y3="3.198418"
                                 z3="0.235846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.333121"
                                 y3="2.003821"
                                 z3="2.181117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.597561"
                                 y3="0.819551"
                                 z3="1.723522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.786537"
                                 y3="2.532976"
                                 z3="1.28411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.133815"
                                 y3="1.773328"
                                 z3="-1.160976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.881372"
                                 y3="0.079294"
                                 z3="-0.677354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.901387"
                                 y3="0.791778"
                                 z3="-1.996345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.575741"
                                 y3="-1.722984"
                                 z3="-0.719645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.505655"
                                 y3="-0.697492"
                                 z3="-1.850997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.511761"
                                 y3="1.020465"
                                 z3="0.8314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.773057"
                                 y3="0.146864"
                                 z3="-0.718164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.648304"
                                 y3="1.520735"
                                 z3="-0.676235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.928506"
                                 y3="-2.961522"
                                 z3="-0.0498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O3/c1-8(12)5-6-9(7-10(13)14)11(2,3)4/h9,13H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,7,13,5,12,4,3,1,2/E:(2,3,4)/CRV:8.3,10.3,12.1,14.1/rA:34OO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s4;s6;s1s2s7;s3s11;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7817353 0.4916693 0.3746066</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= 7750 NPrTT= 38580 LenC2= 7313 LenP2D= 24496.</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= 180 RedAO= T EigKep= 2.29D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34.</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">-655.572181959844</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.716811298709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144629338865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.823405274381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106593975672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.998516022602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.824889251779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.926980362757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.928464340155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.991923166877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064942804121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.002806973123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010883806246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003082068391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275095268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003099381773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017313381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003099005114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000376658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003098893106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000112009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003099465797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000572691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003099675184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003099714585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003099715482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003099715551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003099715600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.003099715605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-656.003099716</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">6.527036640508e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.487579530773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.200399690637e+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=135773257.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118282 IEndB=      118282 NGot=   939524096 MDV=   806715620</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715620 LenY=   806682779</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=  16290 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523572 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=135664839.</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= 16290 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.45D+02 3.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 4.46D+01 1.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 8.47D-02 2.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 3.14D-05 4.00D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 1.43D-09 2.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 5.01D-14 1.80D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 456 with 105 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 126.00 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">139.239 5.651 122.800 -4.767 -0.009 115.964</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">206.490 10.236 190.597 -15.545 -2.582 229.320</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">PT2025.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 04:48:41 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.80869 -18.76434 -18.75686 -10.03582 -9.99203 -9.91637 -9.91246 -9.90544 -9.90291 -9.90168 -9.90147 -9.88326 -9.88000 -9.87906 -1.01329 -0.95053 -0.93218 -0.76073 -0.71675 -0.69484 -0.66700 -0.62010 -0.61433 -0.61123 -0.56189 -0.53075 -0.47937 -0.46649 -0.44101 -0.43440 -0.41670 -0.40942 -0.40847 -0.39948 -0.39219 -0.38352 -0.37809 -0.37051 -0.35423 -0.34797 -0.34118 -0.33569 -0.33416 -0.32888 -0.32171 -0.31452 -0.30767 -0.30507 -0.29272 -0.27695 -0.27461 -0.27002 -0.26511 -0.22892 -0.20000</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.06747 -0.05054 0.03805 0.06896 0.08047 0.09383 0.10197 0.10628 0.11704 0.11937 0.12385 0.12431 0.12765 0.13164 0.13703 0.13849 0.14951 0.15790 0.16261 0.16994 0.17160 0.17913 0.18067 0.18976 0.19152 0.20445 0.20877 0.21332 0.22463 0.23390 0.23981 0.24680 0.25092 0.26363 0.26978 0.28178 0.28978 0.29080 0.29944 0.30876 0.32334 0.34227 0.34242 0.35452 0.36324 0.37713 0.38332 0.39039 0.40047 0.40691 0.41563 0.41908 0.43386 0.44312 0.45200 0.46253 0.47987 0.48866 0.50674 0.50915 0.52548 0.54175 0.55583 0.56857 0.57242 0.57943 0.61488 0.65627 0.66138 0.69358 0.71336 0.75589 0.78578 0.78925 0.81851 0.82996 0.84795 0.86173 0.87112 0.89162 0.90736 0.93992 0.96349 0.98157 0.99922 1.00722 1.03606 1.04925 1.05537 1.07495 1.09007 1.10541 1.11886 1.13186 1.13950 1.15556 1.17106 1.18910 1.21622 1.23013 1.25059 1.28392 1.30398 1.32686 1.33093 1.35953 1.39159 1.50700 1.65285 1.69634 1.74689 22.39115 22.41635 22.51051 22.60205 22.61526 22.64459 22.65210 22.65868 22.67645 22.69009 22.70774 41.47237 41.53991 41.55369</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.422611 -0.248632 -0.229503 0.330400 -0.023563 -0.490551 -0.579668 -0.754546 -0.753335 -0.741131 -0.498283 0.183813 0.230196 -0.776402 0.220706 0.218316 0.255261 0.255761 0.289171 0.218767 0.213245 0.210612 0.213753 0.228089 0.210693 0.208951 0.233341 0.218009 0.270319 0.204608 0.253852 0.243919 0.236802 0.369643</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.052968 -0.248632 -0.229503 0.330400 0.197142 -0.016974 -0.034736 -0.111923 -0.100800 -0.080830 -0.023356 0.183813 0.230196 -0.041829</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">-6.07298531e-02 7.83164351e-01 -6.49974399e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.39239004e+02 5.65094824e+00 1.22799526e+02 -4.76652950e+00 -9.17827409e-03 1.15963959e+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">-23.4097 -11.2494 -6.0819 -0.0006 -0.0003 0.0006 14.2336 29.6874 50.1004</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        id="a3"
                        x3="-2.443747"
                        y3="-1.111103"
                        z3="-1.727925"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.245159"
                        y3="1.434942"
                        z3="0.003988"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.193483"
                        y3="0.300168"
                        z3="-0.333697"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.693001"
                        y3="-0.08712"
                        z3="0.884344"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.801074"
                        y3="-0.946324"
                        z3="-1.060985"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.495186"
                        y3="2.68539"
                        z3="0.550156"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.985366"
                        y3="1.863552"
                        z3="-1.295241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.301039"
                        y3="0.990715"
                        z3="1.052504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.773159"
                        y3="-1.183721"
                        z3="0.612471"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.613165"
                        y3="-1.893777"
                        z3="-0.209137"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.709786"
                        y3="-0.804149"
                        z3="-0.530359"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.961177"
                        y3="-0.010939"
                        z3="-0.174389"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.477653"
                        y3="0.747477"
                        z3="-1.098701"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.199955"
                        y3="0.822866"
                        z3="1.255229"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.065025"
                        y3="-0.470267"
                        z3="1.707994"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.413773"
                        y3="-0.628685"
                        z3="-1.91729"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.050666"
                        y3="-1.523316"
                        z3="-1.47362"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.067472"
                        y3="2.511768"
                        z3="1.553902"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.194805"
                        y3="3.537736"
                        z3="0.635211"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.325717"
                        y3="2.989835"
                        z3="-0.127969"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.268881"
                        y3="2.129487"
                        z3="-2.096317"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.650098"
                        y3="1.068169"
                        z3="-1.676149"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.616431"
                        y3="2.75037"
                        z3="-1.098491"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.968347"
                        y3="1.839853"
                        z3="1.293836"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.938232"
                        y3="0.173014"
                        z3="0.670852"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.834946"
                        y3="0.655869"
                        z3="1.996504"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.268585"
                        y3="-2.136422"
                        z3="0.379216"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.353391"
                        y3="-1.322602"
                        z3="1.544215"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.458207"
                        y3="0.361423"
                        z3="-1.083503"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.665618"
                        y3="-0.66017"
                        z3="0.381396"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.713485"
                        y3="0.834821"
                        z3="0.494494"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.372255"
                        y3="-2.779989"
                        z3="-0.185888"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20O3/c1-8(12)5-6-9(7-10(13)14)11(2,3)4/h9,13H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,7,13,5,12,4,3,1,2/E:(2,3,4)/CRV:8.3,10.3,12.1,14.1/rA:34OO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s4;s6;s1s2s7;s3s11;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
