<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227118</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.0266"
                        y3="-2.8854"
                        z3="-0.1949"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.1495"
                        y3="-0.8962"
                        z3="0.9132"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.4238"
                        y3="1.6008"
                        z3="0.4701"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.0975"
                        y3="-0.0672"
                        z3="-0.0260"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.5179"
                        y3="0.0367"
                        z3="-0.5849"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0908"
                        y3="-0.4041"
                        z3="-1.1281"/>
                  <atom elementType="C" id="a7" x3="4.5203" y3="0.4067" z3="0.5095"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3070"
                        y3="-0.5439"
                        z3="-0.5819"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.9343"
                        y3="0.5434"
                        z3="-0.0547"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1183"
                        y3="0.5809"
                        z3="-0.5273"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7654"
                        y3="-1.7781"
                        z3="-0.1433"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.9278"
                        y3="0.9444"
                        z3="1.0240"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4143"
                        y3="0.4689"
                        z3="-0.0242"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0616"
                        y3="-1.8902"
                        z3="0.3599"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.8861"
                        y3="-0.7666"
                        z3="0.4193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.2595"
                        y3="1.6537"
                        z3="0.0292"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.7296"
                        y3="2.9962"
                        z3="-0.4597"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.8203"
                        y3="0.8809"
                        z3="0.4523"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0710"
                        y3="-0.8340"
                        z3="0.7582"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.8056"
                        y3="-0.9188"
                        z3="-1.0399"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.5446"
                        y3="0.7942"
                        z3="-1.3777"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1008"
                        y3="0.3968"
                        z3="-1.8803"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3922"
                        y3="-1.2996"
                        z3="-1.6845"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.2199"
                        y3="1.3524"
                        z3="0.9769"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.5089"
                        y3="-0.3595"
                        z3="1.2943"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.2502"
                        y3="-0.4064"
                        z3="-0.5015"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.9469"
                        y3="1.2968"
                        z3="-0.8510"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.7183"
                        y3="1.5271"
                        z3="-0.8780"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.9324"
                        y3="1.0351"
                        z3="0.5993"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.6581"
                        y3="1.9083"
                        z3="1.4672"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.9627"
                        y3="0.1964"
                        z3="1.8225"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.4222"
                        y3="-2.8568"
                        z3="0.7035"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.9611"
                        y3="-2.6386"
                        z3="-0.2719"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4792"
                        y3="2.9415"
                        z3="-1.5223"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.8673"
                        y3="3.3042"
                        z3="0.1373"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.5106"
                        y3="3.7536"
                        z3="-0.3372"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.2973"
                        y3="-1.8226"
                        z3="1.1697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C14H20O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</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/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,9,7,5,4,6,10,14,16,8,13,11,15,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:37OOO1CCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s8;s9;s10;s11;s2s13s14;s3s13;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s12;s14;s1;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12108.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=000227118.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000227118</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 33 15 37 16 5 6 18 19 7 20 21 8 22 23 9 24 25 10 11 12 26 27 13 28 14 29 30 31 15 16 15 32 17 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3624 0.9696 1.3627 0.9726 1.2461 1.5299 1.5302 1.0975 1.0971 1.5295 1.0967 1.0968 1.5072 1.0988 1.0965 1.5285 1.0968 1.0969 1.3879 1.3877 1.5203 1.0961 1.0963 1.3947 1.0855 1.395 1.0944 1.0947 1.0947 1.3949 1.4564 1.3949 1.0874 1.5239 1.0931 1.0931 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">11 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 10 7 7 7 12 12 26 8 8 13 1 1 8 9 9 9 29 29 30 10 10 15 11 11 15 2 2 13 3 3 13 16 16 16 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">33 37 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 11 11 12 26 27 26 27 27 13 28 28 8 14 14 29 30 31 30 31 31 15 16 16 15 32 32 13 14 14 13 17 17 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">110.8806 109.0918 111.2616 109.5743 109.33 109.7496 110.184 106.629 111.3148 109.6297 109.4843 109.6144 109.5216 107.1838 111.6871 109.0613 111.3726 108.9127 111.2877 104.2055 111.3332 109.5111 109.6431 109.4838 109.6446 107.13 118.763 120.2235 121.0135 111.4819 109.85 109.889 109.2336 109.0618 107.2229 119.49 118.5752 121.9346 121.2559 119.2441 119.5 110.2647 111.009 110.9867 108.0768 108.0846 108.313 120.0068 119.1547 120.8385 119.9906 119.575 120.4344 120.8681 119.1327 119.9992 121.3785 118.4131 120.2084 110.332 110.3242 108.9967 111.3658 107.8669 107.8609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">33 33 37 37 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 22 22 23 23 5 5 5 24 24 24 25 25 25 6 6 11 11 6 6 10 10 7 7 7 26 26 26 27 27 27 8 8 28 28 1 1 8 8 10 10 16 16 10 10 15 15 11 11 32 32 3 3 3 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 11 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">8 14 13 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 11 10 11 10 11 12 26 27 12 26 27 12 26 27 13 28 13 28 1 14 1 14 29 30 31 29 30 31 29 30 31 15 16 15 16 15 32 15 32 2 14 2 14 3 17 3 17 2 13 2 13 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">19.0924 -160.9385 179.9921 0.024 178.6246 -59.9267 57.3903 57.0781 178.5268 -64.1562 -59.4478 62.001 179.318 178.5281 -61.0433 53.4149 -60.0276 60.401 174.8592 57.0975 177.5261 -68.0157 -178.6404 -57.4237 59.8517 59.902 -178.8813 -61.6059 -57.4279 63.7888 -178.9359 89.9987 -89.9625 -30.5169 149.5219 -144.841 35.1978 178.6096 -60.1622 57.5717 57.3769 178.6051 -63.661 -59.8833 61.3448 179.0787 -179.9777 -0.1545 -0.0169 179.8064 -0.054 179.977 179.9856 0.0167 179.9198 -60.3371 60.1813 58.3333 178.0764 -61.4052 -58.5607 61.1824 -178.2992 0.0021 -179.9731 -179.815 0.2098 -179.9713 0.0031 -0.0017 179.9727 -179.9552 0.0126 0.0196 179.9874 179.9677 0.0002 -0.0074 -179.9748 179.9556 -0.0128 -0.0186 -179.987 -118.2639 118.2612 0.0046 61.7044 -61.7704 179.973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 51138 LenC2= 8690 LenP2D= 27837.</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= 210 RedAO= T EigKep= 2.79D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 9 out of a maximum of 201</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="105">0.00325 0.00364 0.00378 0.00398 0.00436 0.00496 0.00609 0.00678 0.01343 0.01577 0.01900 0.02136 0.02155 0.02156 0.02166 0.02175 0.02211 0.02274 0.02545 0.03470 0.03484 0.03530 0.03558 0.03625 0.04092 0.04817 0.04824 0.04832 0.04882 0.05447 0.05551 0.05618 0.06977 0.07403 0.08403 0.08421 0.08462 0.08479 0.09611 0.11939 0.12257 0.12292 0.12331 0.12785 0.15827 0.15982 0.16000 0.16000 0.16007 0.16017 0.16053 0.16112 0.16346 0.16456 0.21158 0.21880 0.21903 0.21919 0.22210 0.22397 0.23360 0.24679 0.24943 0.24995 0.25008 0.25156 0.26607 0.29433 0.29481 0.29575 0.29761 0.30048 0.30660 0.32172 0.33775 0.33889 0.33989 0.34007 0.34036 0.34047 0.34061 0.34085 0.34111 0.34174 0.34274 0.34292 0.34306 0.34396 0.34486 0.34798 0.35015 0.35385 0.37853 0.39857 0.42500 0.43865 0.46734 0.47056 0.49146 0.49953 0.52133 0.52574 0.53206 0.53824 0.85862</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17504783D-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">0.00198450 0.00000153 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.65038 1.86985 2.63452 1.87525 2.39192 2.91889 2.94154 2.09325 2.09751 2.92025 2.09945 2.09782 2.87457 2.09027 2.10383 2.92169 2.09742 2.09793 2.65929 2.69433 2.91773 2.09628 2.09605 2.69324 2.06859 2.65659 2.08893 2.09068 2.09072 2.71304 2.82856 2.67131 2.07210 2.90414 2.08984 2.09006 2.07987 1.93286 1.92036 1.97023 1.91291 1.91016 1.89367 1.92786 1.84471 1.97309 1.91347 1.90692 1.90634 1.90695 1.85323 1.98061 1.89146 1.90435 1.90599 1.94110 1.83395 1.97740 1.90815 1.90936 1.90585 1.90536 1.85364 2.13055 2.11506 2.03726 1.96972 1.90588 1.90574 1.91194 1.91221 1.85479 2.17099 2.04773 2.06447 2.13696 2.02828 2.11794 1.94620 1.93702 1.93701 1.88136 1.88139 1.87809 2.03457 2.09877 2.14984 2.10299 2.06642 2.11377 2.08648 2.09410 2.10260 2.14899 2.07657 2.05763 1.94930 1.94874 1.88229 1.88331 1.90006 1.89920 -0.01185 3.12628 3.13642 -0.00331 3.12895 -1.02279 1.00146 1.01608 -3.13567 -1.11142 -0.99946 1.13198 -3.12695 3.11448 -1.04848 0.93948 -1.04493 1.07529 3.06325 0.96953 3.08975 -1.20547 3.14122 -1.01207 1.01106 1.00579 3.13569 -1.12436 -1.01450 1.11541 3.13854 1.77758 -1.33633 -0.33450 2.83478 -2.35058 0.81870 -3.14113 -1.01027 1.01096 1.01087 -3.14146 -1.12023 -1.00875 1.12211 -3.13985 -3.10802 0.03204 0.00706 -3.13607 -0.03305 3.11218 3.13481 -0.00315 3.14021 -1.04518 1.04238 1.01276 3.11056 -1.08507 -1.01552 1.08229 -3.11335 -0.00561 3.13965 3.13753 -0.00040 -3.14002 -0.00091 -0.00184 3.13727 -3.13952 0.00019 -0.00171 3.13800 -3.13295 0.00737 0.01256 -3.13031 -3.14013 0.00335 0.00402 -3.13569 -2.09426 2.07843 -0.00722 1.04856 -1.06194 3.13560</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00006 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">-0.00015 0.00003 -0.00005 0.00001 0.00004 0.00005 -0.00002 0.00002 -0.00001 0.00005 0.00004 0.00001 0.00007 0.00002 0.00007 0.00003 0.00002 0.00001 0.00000 0.00007 0.00004 0.00003 0.00002 0.00005 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00001 0.00007 0.00006 0.00004 0.00006 0.00000 0.00002 0.00004 0.00004 0.00005 0.00002 -0.00006 0.00006 0.00011 -0.00023 0.00010 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00008 0.00030 -0.00012 0.00000 -0.00003 -0.00005 -0.00004 0.00004 -0.00004 0.00000 0.00001 0.00003 -0.00008 0.00002 0.00006 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00006 -0.00008 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00004 0.00005 -0.00010 -0.00007 0.00006 0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00006 0.00001 0.00003 0.00001 -0.00072 -0.00078 0.00025 0.00026 0.00028 0.00023 0.00025 0.00017 0.00011 0.00014 0.00005 -0.00001 0.00001 -0.00009 0.00007 0.00010 -0.00007 0.00009 0.00012 -0.00001 0.00014 0.00018 0.00023 0.00023 0.00027 0.00028 0.00028 0.00032 0.00024 0.00024 0.00027 -0.00087 -0.00063 -0.00120 -0.00096 -0.00112 -0.00088 0.00017 0.00014 0.00017 0.00015 0.00011 0.00014 0.00010 0.00007 0.00010 0.00011 0.00015 -0.00012 -0.00008 -0.00010 -0.00004 0.00013 0.00018 0.00000 0.00000 0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 0.00002 0.00002 0.00016 -0.00002 0.00012 -0.00011 -0.00008 -0.00016 -0.00013 0.00003 0.00001 -0.00011 -0.00013 -0.00003 0.00014 0.00012 0.00029 0.00004 0.00006 0.00001 0.00003 -0.00013 -0.00014 -0.00010 -0.00029 -0.00030 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">0.00002 0.00005 0.00005 0.00004 -0.00006 -0.00006 -0.00014 -0.00002 0.00002 -0.00011 0.00000 0.00001 -0.00010 -0.00005 0.00010 -0.00004 0.00000 0.00001 -0.00010 0.00008 -0.00005 0.00000 0.00000 -0.00004 0.00007 -0.00006 -0.00003 -0.00002 0.00000 0.00009 -0.00007 -0.00013 -0.00004 -0.00009 -0.00001 0.00002 -0.00006 -0.00016 -0.00004 0.00006 0.00000 0.00031 -0.00014 -0.00028 0.00005 0.00002 0.00014 -0.00003 0.00002 -0.00007 -0.00009 -0.00025 0.00016 -0.00023 0.00015 0.00025 -0.00007 -0.00003 -0.00007 0.00009 -0.00001 0.00008 -0.00007 0.00011 -0.00001 -0.00012 0.00003 0.00004 -0.00008 0.00008 0.00001 -0.00008 0.00014 0.00000 -0.00015 -0.00004 -0.00002 0.00006 0.00001 -0.00006 0.00001 0.00002 0.00005 -0.00002 -0.00012 0.00001 0.00011 -0.00003 0.00003 0.00000 -0.00006 0.00000 0.00006 0.00002 0.00006 -0.00008 0.00003 -0.00009 0.00006 -0.00020 0.00014 0.00006 -0.00293 -0.00183 0.00020 0.00050 -0.00020 -0.00005 -0.00010 -0.00006 0.00009 0.00004 -0.00029 -0.00014 -0.00019 0.00104 0.00119 0.00108 0.00099 0.00113 0.00102 0.00081 0.00095 0.00084 0.00083 0.00076 0.00068 0.00062 0.00054 0.00047 0.00076 0.00068 0.00061 -0.00043 0.00015 -0.00058 0.00000 -0.00074 -0.00015 -0.00028 -0.00014 -0.00025 -0.00017 -0.00003 -0.00014 -0.00012 0.00002 -0.00010 0.00083 0.00066 0.00027 0.00010 0.00015 -0.00100 0.00070 -0.00045 0.00015 0.00014 0.00008 0.00003 0.00002 -0.00005 0.00007 0.00006 0.00000 0.00011 -0.00009 0.00027 0.00007 -0.00083 -0.00072 0.00025 0.00036 -0.00003 -0.00032 0.00018 -0.00012 0.00087 0.00088 0.00066 0.00067 -0.00014 0.00015 -0.00026 0.00003 -0.00063 -0.00034 -0.00040 -0.00064 -0.00034 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">-0.00013 0.00008 -0.00001 0.00006 -0.00002 -0.00001 -0.00016 0.00000 0.00000 -0.00006 0.00003 0.00002 -0.00003 -0.00003 0.00017 -0.00001 0.00002 0.00002 -0.00011 0.00015 -0.00001 0.00003 0.00001 0.00001 0.00008 -0.00005 0.00000 0.00001 0.00002 0.00008 0.00000 -0.00007 0.00000 -0.00003 0.00000 0.00004 -0.00002 -0.00013 0.00001 0.00009 -0.00006 0.00037 -0.00003 -0.00051 0.00015 0.00001 0.00013 -0.00004 -0.00001 -0.00003 -0.00006 -0.00033 0.00046 -0.00035 0.00015 0.00022 -0.00012 -0.00007 -0.00003 0.00005 0.00000 0.00010 -0.00004 0.00003 0.00002 -0.00006 0.00003 0.00003 -0.00007 0.00005 0.00001 -0.00005 0.00014 0.00001 -0.00016 -0.00001 0.00004 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00006 -0.00001 -0.00014 0.00006 0.00008 0.00001 0.00008 -0.00010 -0.00013 0.00006 0.00007 0.00000 0.00009 -0.00009 0.00008 -0.00013 0.00000 -0.00019 0.00017 0.00008 -0.00365 -0.00261 0.00045 0.00076 0.00009 0.00018 0.00015 0.00011 0.00020 0.00017 -0.00024 -0.00015 -0.00018 0.00096 0.00126 0.00118 0.00092 0.00122 0.00114 0.00080 0.00110 0.00102 0.00106 0.00099 0.00095 0.00090 0.00083 0.00078 0.00099 0.00092 0.00088 -0.00131 -0.00048 -0.00178 -0.00096 -0.00185 -0.00102 -0.00011 0.00000 -0.00009 -0.00002 0.00009 0.00000 -0.00002 0.00009 0.00000 0.00094 0.00082 0.00015 0.00003 0.00005 -0.00104 0.00083 -0.00026 0.00015 0.00014 0.00009 0.00005 0.00004 -0.00001 0.00008 0.00007 0.00002 0.00013 0.00007 0.00025 0.00020 -0.00094 -0.00079 0.00009 0.00023 0.00001 -0.00031 0.00007 -0.00025 0.00084 0.00102 0.00078 0.00096 -0.00011 0.00021 -0.00025 0.00006 -0.00075 -0.00048 -0.00050 -0.00092 -0.00065 -0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.65025 1.86993 2.63452 1.87530 2.39189 2.91888 2.94138 2.09325 2.09751 2.92019 2.09948 2.09784 2.87454 2.09025 2.10399 2.92168 2.09743 2.09794 2.65918 2.69448 2.91773 2.09631 2.09606 2.69325 2.06867 2.65654 2.08893 2.09069 2.09074 2.71312 2.82856 2.67124 2.07211 2.90412 2.08984 2.09010 2.07985 1.93273 1.92038 1.97032 1.91285 1.91053 1.89364 1.92735 1.84485 1.97310 1.91359 1.90687 1.90633 1.90692 1.85317 1.98028 1.89193 1.90400 1.90614 1.94132 1.83383 1.97733 1.90812 1.90941 1.90585 1.90546 1.85359 2.13058 2.11508 2.03719 1.96975 1.90591 1.90567 1.91199 1.91222 1.85474 2.17113 2.04774 2.06431 2.13695 2.02832 2.11792 1.94618 1.93698 1.93700 1.88139 1.88145 1.87808 2.03442 2.09883 2.14992 2.10301 2.06650 2.11367 2.08635 2.09416 2.10267 2.14899 2.07666 2.05754 1.94938 1.94861 1.88229 1.88312 1.90023 1.89928 -0.01550 3.12368 3.13686 -0.00255 3.12904 -1.02262 1.00161 1.01619 -3.13547 -1.11125 -0.99970 1.13183 -3.12713 3.11544 -1.04722 0.94066 -1.04401 1.07651 3.06439 0.97033 3.09085 -1.20445 -3.14091 -1.01108 1.01201 1.00669 3.13652 -1.12358 -1.01350 1.11633 3.13942 1.77627 -1.33681 -0.33628 2.83382 -2.35243 0.81767 -3.14124 -1.01027 1.01087 1.01084 -3.14137 -1.12023 -1.00877 1.12220 -3.13985 -3.10708 0.03285 0.00721 -3.13604 -0.03300 3.11114 3.13564 -0.00341 3.14036 -1.04503 1.04247 1.01281 3.11060 -1.08508 -1.01543 1.08236 -3.11333 -0.00548 3.13971 3.13778 -0.00021 -3.14095 -0.00170 -0.00175 3.13750 -3.13952 -0.00012 -0.00164 3.13776 -3.13210 0.00839 0.01334 -3.12936 -3.14023 0.00356 0.00376 -3.13563 -2.09501 2.07795 -0.00772 1.04763 -1.06259 3.13493</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">0.000063 0.000016 0.007671 0.001985</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.815975e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 33 15 37 16 5 6 18 19 7 20 21 8 22 23 9 24 25 10 11 12 26 27 13 28 14 29 30 31 15 16 15 32 17 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4025 0.9895 1.3941 0.9923 1.2657 1.5446 1.5566 1.1077 1.11 1.5453 1.111 1.1101 1.5212 1.1061 1.1133 1.5461 1.1099 1.1102 1.4072 1.4258 1.544 1.1093 1.1092 1.4252 1.0947 1.4058 1.1054 1.1063 1.1064 1.4357 1.4968 1.4136 1.0965 1.5368 1.1059 1.106 1.1006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">11 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 10 7 7 7 12 12 26 8 8 13 1 1 8 9 9 9 29 29 30 10 10 15 11 11 15 2 2 13 3 3 13 16 16 16 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">33 37 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 11 11 12 26 27 26 27 27 13 28 28 8 14 14 29 30 31 30 31 31 15 16 16 15 32 32 13 14 14 13 17 17 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">110.7448 110.0288 112.8859 109.6016 109.4438 108.4994 110.4581 105.6939 113.0497 109.6335 109.2582 109.2251 109.2602 106.1822 113.4805 108.373 109.1112 109.2053 111.2169 105.0775 113.2964 109.3291 109.3981 109.1971 109.1691 106.2056 122.0716 121.1842 116.7264 112.8567 109.1989 109.1909 109.5462 109.5614 106.2716 124.3886 117.3262 118.2852 122.4389 116.2119 121.3489 111.5088 110.9833 110.9827 107.7942 107.7959 107.6066 116.5722 120.2506 123.1768 120.4926 118.3972 121.1101 119.5468 119.983 120.4701 123.1278 118.9789 117.8933 111.6866 111.6546 107.8475 107.9056 108.8655 108.8162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">33 33 37 37 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 22 22 23 23 5 5 5 24 24 24 25 25 25 6 6 11 11 6 6 10 10 7 7 7 26 26 26 27 27 27 8 8 28 28 1 1 8 8 10 10 16 16 10 10 15 15 11 11 32 32 3 3 3 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">11 11 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">8 14 13 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 11 10 11 10 11 12 26 27 12 26 27 12 26 27 13 28 13 28 1 14 1 14 29 30 31 29 30 31 29 30 31 15 16 15 16 15 32 15 32 2 14 2 14 3 17 3 17 2 13 2 13 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-0.6789 179.1229 179.7034 -0.1894 179.2757 -58.6017 57.3793 58.2168 -179.6606 -63.6796 -57.2646 64.858 -179.1611 178.4467 -60.0736 53.8282 -59.8702 61.6095 175.5113 55.5501 177.0298 -69.0684 -180.0216 -57.9871 57.9297 57.6274 179.6619 -64.4213 -58.1263 63.9082 179.825 101.8477 -76.5662 -19.1653 162.4208 -134.6782 46.9078 -179.9735 -57.8841 57.9235 57.9184 -179.9922 -64.1846 -57.7971 64.2923 -179.9002 -178.0766 1.8357 0.4042 -179.6834 -1.8935 178.3147 179.6113 -0.1806 179.9207 -59.8841 59.7238 58.0269 178.222 -62.1701 -58.1847 62.0104 -178.3817 -0.3212 179.8884 179.7672 -0.0231 -179.9097 -0.0519 -0.1055 179.7522 -179.8814 0.0108 -0.0979 179.7944 -179.5046 0.4221 0.7195 -179.3538 -179.916 0.1922 0.2302 -179.6616 -119.9922 119.085 -0.4138 60.078 -60.8448</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.0266"
                                 y3="-2.8854"
                                 z3="-0.1949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.1495"
                                 y3="-0.8962"
                                 z3="0.9132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.4238"
                                 y3="1.6008"
                                 z3="0.4701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.0975"
                                 y3="-0.0672"
                                 z3="-0.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.5179"
                                 y3="0.0367"
                                 z3="-0.5849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0908"
                                 y3="-0.4041"
                                 z3="-1.1281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="4.5203" y3="0.4067" z3="0.5095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3070"
                                 y3="-0.5439"
                                 z3="-0.5819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.9343"
                                 y3="0.5434"
                                 z3="-0.0547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1183"
                                 y3="0.5809"
                                 z3="-0.5273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.7654"
                                 y3="-1.7781"
                                 z3="-0.1433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.9278"
                                 y3="0.9444"
                                 z3="1.0240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4143"
                                 y3="0.4689"
                                 z3="-0.0242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0616"
                                 y3="-1.8902"
                                 z3="0.3599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.8861"
                                 y3="-0.7666"
                                 z3="0.4193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.2595"
                                 y3="1.6537"
                                 z3="0.0292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.7296"
                                 y3="2.9962"
                                 z3="-0.4597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.8203"
                                 y3="0.8809"
                                 z3="0.4523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.0710"
                                 y3="-0.8340"
                                 z3="0.7582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.8056"
                                 y3="-0.9188"
                                 z3="-1.0399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.5446"
                                 y3="0.7942"
                                 z3="-1.3777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.1008"
                                 y3="0.3968"
                                 z3="-1.8803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.3922"
                                 y3="-1.2996"
                                 z3="-1.6845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.2199"
                                 y3="1.3524"
                                 z3="0.9769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.5089"
                                 y3="-0.3595"
                                 z3="1.2943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.2502"
                                 y3="-0.4064"
                                 z3="-0.5015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.9469"
                                 y3="1.2968"
                                 z3="-0.8510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.7183"
                                 y3="1.5271"
                                 z3="-0.8780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.9324"
                                 y3="1.0351"
                                 z3="0.5993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.6581"
                                 y3="1.9083"
                                 z3="1.4672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.9627"
                                 y3="0.1964"
                                 z3="1.8225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.4222"
                                 y3="-2.8568"
                                 z3="0.7035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.9611"
                                 y3="-2.6386"
                                 z3="-0.2719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.4792"
                                 y3="2.9415"
                                 z3="-1.5223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.8673"
                                 y3="3.3042"
                                 z3="0.1373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.5106"
                                 y3="3.7536"
                                 z3="-0.3372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.2973"
                                 y3="-1.8226"
                                 z3="1.1697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,9,7,5,4,6,10,14,16,8,13,11,15,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:37OOO1CCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s8;s9;s10;s11;s2s13s14;s3s13;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s12;s14;s1;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.756534 0.000000 6.354076 2.550801 0.000000 3.501343 6.371369 6.749496 0.000000 4.569458 7.867886 8.162722 1.529935 0.000000 2.856612 5.645335 6.081503 1.530219 2.525903 0.000000 5.614930 8.776443 9.023544 2.526124 1.529515 3.885949 0.000000 2.396598 4.138145 4.759673 2.513541 3.868716 1.507224 5.039605 0.000000 6.832075 10.231926 10.425150 3.885189 2.525242 5.050687 1.528530 6.357200 0.000000 3.665586 3.666748 3.600185 3.318540 4.668385 2.492250 5.735775 1.387935 7.068516 0.000000 1.362366 3.653228 5.017680 3.337235 4.672812 2.510615 5.756572 1.387714 7.091064 2.415963 0.000000 7.986216 11.229722 11.384045 5.045556 3.878131 6.365576 2.519898 7.558855 1.520341 8.202340 8.243781 0.000000 4.151922 2.398570 2.358733 4.543539 5.974293 3.777095 6.955385 2.403644 8.348988 1.394729 2.789635 9.412739 0.000000 2.378824 2.377710 4.216541 4.557451 5.977994 3.789494 6.972771 2.403775 8.368316 2.789852 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">1.13221 0.85952 0.94486 0.87870 1.02537 1.15526 1.31186 0.20224 0.36579 0.51291 1.13230 0.85937 0.95610 0.88308 1.10089 1.11882 1.24899 0.31734 0.27828 0.45769 1.13251 0.85916 0.97613 0.85921 1.05559 1.35351 0.96898 0.22387 0.43153 0.33346 1.17428 0.81416 0.72631 0.60408 0.86961 0.92020 0.88090 0.05168 0.23985 0.11795 1.17426 0.81420 0.72500 0.60318 0.86840 0.91865 0.88826 0.04473 0.20078 0.13029 1.17420 0.81413 0.71742 0.69074 0.87739 0.92842 0.89537 0.08340 0.33919 0.15236 1.17427 0.81421 0.72609 0.59887 0.87177 0.91915 0.88260 0.04948 0.19611 0.13301 1.17422 0.81386 0.74349 0.36074 0.90330 0.91473 0.83260 -0.04987 -0.24234 0.15871 1.17426 0.81426 0.72616 0.58853 0.86680 0.92037 0.88846 0.06600 0.19562 0.12900 1.17433 0.81381 0.75003 0.58001 0.91345 0.93909 0.78666 0.16001 0.16415 0.24129 1.17436 0.81383 0.77319 0.29799 0.89655 0.84105 0.83553 0.01982 0.08532 0.15202 1.17422 0.81433 0.72661 0.66972 0.90600 0.92004 0.89749 0.19197 0.22395 0.17656 1.17419 0.81383 0.74799 0.40528 0.92088 0.90502 0.85321 -0.16012 -0.06170 0.16102 1.17420 0.81405 0.73747 0.55250 0.90733 0.92344 0.85465 0.21067 0.13315 0.28162 1.17437 0.81381 0.77569 0.29892 0.79208 0.97148 0.80395 0.04041 0.00052 0.13964 1.17456 0.81379 0.79029 0.32078 0.85021 0.92345 0.71833 0.08039 0.09109 0.15885 1.17418 0.81421 0.72824 0.70532 0.94106 0.88909 0.92026 0.24387 0.19574 0.19662 0.51778 0.25146 0.52086 0.26690 0.51957 0.28274 0.51884 0.27754 0.51749 0.23733 0.51953 0.25503 0.51868 0.28370 0.51888 0.28426 0.51956 0.27861 0.51944 0.27851 0.52058 0.21151 0.51608 0.26416 0.51556 0.27167 0.51559 0.27209 0.51358 0.24218 0.49042 0.14061 0.51165 0.25533 0.51181 0.25707 0.50871 0.22448 0.49583 0.15178</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.6013 -1.2686 -0.9499</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8212</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.4393 -98.5230 -103.2472</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5969 0.5362 -5.8155</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.7028 9.2135 4.4893 10.5969 0.5362 -5.8155</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.3172 0.4956 0.0532 -36.9873 -86.4840 -15.7521 -26.9554 -6.8407 5.3688 22.1320</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8432.1158 -1463.0182 -375.3088 308.0008 -27.4286 -5.3254 -14.8975 -40.5178 -1.0521 -1430.3656 -1365.6604 -291.3287 -103.0231 -36.2908 1.5998</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.129867"
                                 y3="-2.788261"
                                 z3="-0.003741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.213995"
                                 y3="-0.995299"
                                 z3="1.044764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.706835"
                                 y3="1.596847"
                                 z3="0.413686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.159116"
                                 y3="-0.029153"
                                 z3="-0.014332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.585919"
                                 y3="0.143495"
                                 z3="-0.58024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.084924"
                                 y3="-0.211544"
                                 z3="-1.126016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.65304"
                                 y3="0.342678"
                                 z3="0.519591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.320404"
                                 y3="-0.420249"
                                 z3="-0.582494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.083647"
                                 y3="0.515575"
                                 z3="-0.040642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.274622"
                                 y3="0.613839"
                                 z3="-0.561412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.722062"
                                 y3="-1.674612"
                                 z3="-0.03652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.141492"
                                 y3="0.713144"
                                 z3="1.066544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.590205"
                                 y3="0.484431"
                                 z3="-0.028788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.008609"
                                 y3="-1.861057"
                                 z3="0.498573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.941589"
                                 y3="-0.799134"
                                 z3="0.50988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.530984"
                                 y3="1.648407"
                                 z3="-0.05197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.032681"
                                 y3="2.963352"
                                 z3="-0.671958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.890081"
                                 y3="0.857804"
                                 z3="0.59224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.141401"
                                 y3="-0.88919"
                                 z3="0.687108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.853971"
                                 y3="-0.743078"
                                 z3="-1.193764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.603639"
                                 y3="1.013529"
                                 z3="-1.269507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.095636"
                                 y3="0.686378"
                                 z3="-1.771875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.388189"
                                 y3="-1.050754"
                                 z3="-1.791742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.390151"
                                 y3="1.231712"
                                 z3="1.129834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.63513"
                                 y3="-0.524806"
                                 z3="1.21215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.346372"
                                 y3="-0.3729"
                                 z3="-0.650677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="6.102366"
                                 y3="1.383321"
                                 z3="-0.731257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.978372"
                                 y3="1.579637"
                                 z3="-0.982989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="8.155059"
                                 y3="0.832933"
                                 z3="0.641961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.919441"
                                 y3="1.613035"
                                 z3="1.670597">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.162886"
                                 y3="-0.153997"
                                 z3="1.75331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-2.26767"
                                 y3="-2.847131"
                                 z3="0.902157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.005137"
                                 y3="-2.572085"
                                 z3="-0.411474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.750453"
                                 y3="2.833581"
                                 z3="-1.733332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.153066"
                                 y3="3.361396"
                                 z3="-0.132421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.850263"
                                 y3="3.697428"
                                 z3="-0.608302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.305754"
                                 y3="-1.928269"
                                 z3="1.370158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,9,7,5,4,6,10,14,16,8,13,11,15,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:37OOO1CCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s8;s9;s10;s11;s2s13s14;s3s13;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s12;s14;s1;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.814895 0.000000 6.541950 2.713001 0.000000 3.425002 6.532355 7.068831 0.000000 4.568571 8.048363 8.477612 1.544612 0.000000 2.968351 5.779714 6.259827 1.556598 2.584357 0.000000 5.525916 8.982777 9.444121 2.577399 1.545331 3.968203 0.000000 2.478947 4.258955 4.929689 2.573671 3.946793 1.521157 5.150902 0.000000 6.809126 10.464334 10.854035 3.962242 2.582296 5.166621 1.546089 6.494709 0.000000 3.722616 3.716051 3.700973 3.536000 4.883282 2.562712 6.031523 1.407237 7.377330 0.000000 1.402523 3.718096 5.175283 3.318013 4.707424 2.567638 5.768053 1.425778 7.149448 2.412021 0.000000 7.910008 11.483306 11.899160 5.152025 3.959607 6.507256 2.574645 7.725528 1.543997 8.572694 8.291779 0.000000 4.255577 2.445160 2.431744 4.777031 6.210060 3.898059 7.265357 2.505401 8.673916 1.425199 2.855081 9.795815 0.000000 2.384346 2.431376 4.386882 4.581362 6.039935 3.863952 7.016726 2.468738 8.451257 2.790594 1.405806 9.522260 2.473394 0.000000 3.695169 1.394130 2.977595 5.185061 6.684704 4.385684 7.679987 2.864864 9.137090 2.433708 2.447716 10.211041 1.435678 1.413598 0.000000 5.752233 2.942535 1.265748 5.932358 7.293432 5.091130 8.307218 3.855985 9.681146 2.533975 4.351177 10.771608 1.496811 3.864850 2.579442 0.000000 6.597673 4.473651 2.418419 6.028459 7.194851 5.219273 8.207194 4.337420 9.460318 2.936529 5.220484 10.564072 2.598943 5.068904 3.944786 1.536805 0.000000 4.092352 6.395195 6.640585 1.107702 2.181929 2.178116 2.811507 2.810634 4.254839 3.377245 3.692122 5.274770 4.538507 4.754026 5.108548 5.516159 5.501374 0.000000 2.851318 6.366336 7.290644 1.109953 2.181569 2.205168 2.802479 2.809320 4.247857 3.935367 3.056132 5.264252 4.978698 4.266457 5.086876 6.257923 6.592440 1.767527 0.000000 4.412242 8.376556 9.019232 2.184784 1.110979 2.820415 2.180128 4.231226 2.808087 5.342618 4.811138 4.247042 6.662684 6.203525 7.006082 7.846048 7.838105 3.099919 2.547925 0.000000 5.303099 8.396823 8.499257 2.179288 1.110118 2.804517 2.179944 4.233889 2.812208 4.945562 5.240042 4.250149 6.339008 6.548792 7.020824 7.265557 6.942594 2.535080 3.096259 1.775971 0.000000 4.016483 6.241288 6.266922 2.175301 2.813579 1.106126 4.245476 2.155092 5.282670 2.662445 3.448153 6.679050 4.082225 4.613101 4.869532 5.028836 4.841222 2.499915 3.102038 3.160059 2.578658 0.000000 2.792715 6.279594 7.001644 2.190247 2.779206 1.113298 4.235937 2.186116 5.250435 3.372706 2.814811 6.661953 4.614370 4.176167 4.909964 5.874567 6.075447 3.094812 2.595790 2.555841 3.072818 1.761706 0.000000 5.966171 8.888090 9.132434 2.806495 2.180678 4.253983 1.109905 5.277345 2.179632 5.944050 5.995150 2.800499 7.115209 7.134973 7.633026 8.019643 7.832207 2.584407 3.122676 3.096190 2.534372 4.423927 4.770433 0.000000 5.186426 8.863204 9.613078 2.807236 2.181772 4.262525 1.110174 5.271527 2.179468 6.274329 5.619674 2.799209 7.400267 6.814252 7.614139 8.544371 8.632059 3.135473 2.574321 2.538951 3.096622 4.785331 4.454505 1.775429 0.000000 6.700554 10.713695 11.277685 4.249260 2.809222 5.285340 2.179209 6.667293 1.109304 7.685127 7.213487 2.181869 8.999121 8.563942 9.369887 10.099817 9.954782 4.787276 4.442747 2.577603 3.134920 5.472603 5.132748 3.093833 2.534077 0.000000 7.321347 10.734961 10.871767 4.249504 2.809356 5.279598 2.179015 6.672853 1.109181 7.418956 7.510421 2.181973 8.767112 8.821926 9.385982 9.660908 9.270874 4.446477 4.781768 3.129020 2.582653 5.161004 5.410436 2.533442 3.093632 1.774921 0.000000 4.611470 4.605577 3.981512 3.656547 4.801819 2.736051 5.958239 2.143097 7.203635 1.094650 3.398770 8.419239 2.169789 3.885202 3.426577 2.717970 2.496316 3.351181 4.314779 5.365722 4.625731 2.392020 3.629551 5.779801 6.384256 7.587800 7.087930 0.000000 8.828005 12.509923 12.886582 6.093048 4.779763 7.362301 3.538285 8.654664 2.203953 9.508680 9.249399 1.105413 10.771817 10.515621 11.216803 11.734996 11.464318 6.265224 6.255543 4.934881 4.939813 7.462140 7.433822 3.817273 3.815556 2.529089 2.530257 9.306856 0.000000 8.262756 11.452007 11.694033 5.310034 4.282310 6.722479 2.841689 7.850224 2.198023 8.551195 8.492081 1.106341 9.725998 9.651582 10.217912 10.591501 10.312888 5.198816 5.482522 4.811750 4.471931 6.828324 7.048284 2.614411 3.162059 3.108160 2.547407 8.331752 1.787009 0.000000 7.712971 11.429928 12.072710 5.308282 4.281197 6.725731 2.840436 7.843883 2.198032 8.782884 8.227282 1.106363 9.935102 9.413009 10.201114 10.993933 10.933864 5.493113 5.185808 4.470031 4.813396 7.067155 6.835107 3.161799 2.611495 2.548287 3.108234 8.762015 1.787046 1.785640 0.000000 2.563650 2.690315 5.092845 5.327043 6.738386 4.722255 7.630037 3.447577 9.052136 3.886706 2.155184 10.061556 3.474189 1.096510 2.191424 4.766149 6.068343 5.577588 4.829046 6.804000 7.354800 5.563090 4.883581 7.811234 7.289577 9.095869 9.519573 4.981199 11.056394 10.241416 9.844431 0.000000 0.989482 5.643245 7.119516 2.820619 3.750106 2.467608 4.761293 2.533121 5.955034 3.920445 1.982236 7.115624 4.734471 3.227446 4.423674 6.206302 6.856594 3.681672 2.308704 3.474637 4.510549 3.532204 2.089573 5.320039 4.472623 5.781213 6.459817 4.636564 7.989071 7.538517 6.960698 3.537307 0.000000 6.549263 4.951777 3.156996 5.937515 6.979671 4.934748 8.129697 4.221017 9.288686 2.911826 5.226600 10.496958 2.906829 5.250844 4.273775 2.200192 1.105897 5.553966 6.606648 7.530076 6.625874 4.405039 5.676251 7.858239 8.631423 9.705972 9.026618 2.296881 11.339083 10.323920 10.925044 6.280873 6.713642 0.000000 6.560993 4.961249 3.151763 5.486773 6.594800 4.923181 7.474012 4.226353 8.714962 2.916294 5.236254 9.738560 2.911831 5.262418 4.283028 2.199879 1.106012 4.810420 6.097668 7.352391 6.320213 4.516370 5.895837 6.995893 7.936627 9.298065 8.510202 2.297398 10.641908 9.413714 10.134147 6.295180 6.727430 1.788401 0.000000 7.633551 4.988649 2.488095 7.095974 8.241847 6.316974 9.210464 5.423637 10.446483 4.018040 6.242707 11.512156 3.499562 5.959330 4.721768 2.147075 1.100618 6.515851 7.656056 8.911571 7.949916 5.906119 7.168482 8.775266 9.651073 10.979105 10.218857 3.587923 12.405492 11.203777 11.903787 6.900532 7.932240 1.794855 1.794397 0.000000 4.722491 0.992338 3.674527 6.878808 8.388967 6.183643 9.281199 4.687216 10.765797 4.402389 3.858230 11.751965 3.274337 2.457856 1.968749 3.926236 5.451505 6.837817 6.565977 8.634784 8.841974 6.773756 6.571806 9.255377 9.051745 10.953116 11.122569 5.377191 12.783832 11.774384 11.611398 2.284101 5.638641 5.892862 5.905284 5.980823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8545454 0.1591198 0.1414979</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= 201 201 202 202 202 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 51138 LenC2= 8584 LenP2D= 27396.</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= 210 RedAO= T EigKep= 3.15D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 201 201 201 201 201 MxSgAt= 37 MxSgA2= 37.</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">-769.700946818937</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.742897467448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041950648510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.999099914351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256202446903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.952279660746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.046820253605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.875854415044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.923574754298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.127460390513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251605975469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.137344889254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009884498741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138352998024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001008108771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138859999632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000507001608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138870952188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010952556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138883058907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012106719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138882959759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138883543729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000583970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138883583716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138883605151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138883607362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138883607466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138883607457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.138883607442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-770.138883607</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">7.675254877700e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.131087625850e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.426003128118e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   983040000 MDV=   737453467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737453467 LenY=   737408926</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.20370693e+00 -4.99120862e-01 -3.73727854e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002362904 -0.030268088 0.005394849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018911509 0.011262421 0.004819076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031904306 0.004835670 0.010777708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006134487 -0.002734017 -0.007596628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003185865 0.001697439 0.010281085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006506159 0.004075444 -0.001631311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002191817 -0.001463722 -0.010464622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026115483 0.019561877 -0.019809849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000466198 0.000958919 0.005506955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004272986 -0.011739015 0.001770310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019140155 0.004483024 0.008658420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006676820 0.000767388 -0.000517378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003524221 0.027943453 -0.003784793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002997752 -0.013134060 0.000195396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006174073 -0.017263029 0.000308148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000516066 0.015153287 -0.003645725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002301633 -0.000516042 0.000985024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002826636 0.004566805 0.002621600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000250598 -0.004701872 0.007275139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002624086 -0.006570264 -0.004312551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000388877 0.004862286 -0.006053524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001198859 0.004375712 -0.002402691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005212655 -0.007506635 -0.003288186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002018001 0.006432709 0.003958454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007457 -0.004832634 0.006233937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001163586 -0.006566380 -0.004575733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001122390 0.004207682 -0.006759813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870209 0.004883681 -0.001608999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008035636 0.001363148 -0.000196485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001187032 0.006132477 0.003783839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723476 -0.004150266 0.006038652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000720318 -0.006500453 0.001933891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017021838 0.001735001 -0.004058331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006723422 0.001653966 -0.006890093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009237624 0.003179452 -0.000055770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004351212 0.000765217 0.001438149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005767654 -0.016950581 0.005671853</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031904306</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008741233</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">-770.157380357270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157401636056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021278786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157400970349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000665707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157401824566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000854217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157401847979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157401855828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157401856809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157401856878</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">-770.157401856894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-770.157401857</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.662830656927e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.081601751530e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.402013214643e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   983040000 MDV=   737453467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737453467 LenY=   737408926</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=  22155 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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-18.808478 -18.797091 -18.732649 -9.984084 -9.984079 -9.976992 -9.923973 -9.920852 -9.920750 -9.918294 -9.915313 -9.908509 -9.901657 -9.896038 -9.895614 -9.889524 -9.884953 -0.987755 -0.980090 -0.927839 -0.791636 -0.744366 -0.717897 -0.705180 -0.683823 -0.656203 -0.642071 -0.594148 -0.581295 -0.565233 -0.537105 -0.527457 -0.521655 -0.494736 -0.456296 -0.450286 -0.431424 -0.421784 -0.405197 -0.398018 -0.395664 -0.387214 -0.385306 -0.372538 -0.365811 -0.357715 -0.351564 -0.349621 -0.340151 -0.338798 -0.325643 -0.319864 -0.314990 -0.310752 -0.307365 -0.300775 -0.295312 -0.291882 -0.283925 -0.282711 -0.271293 -0.219520 -0.199846 -0.178870 -0.078914 -0.039668 0.001405 0.013333 0.031395 0.074214 0.076311 0.082932 0.098072 0.102471 0.105131 0.108214 0.118596 0.127590 0.129060 0.137734 0.143266 0.147102 0.152079 0.154687 0.159918 0.168926 0.170859 0.175807 0.176673 0.180751 0.184069 0.192141 0.205605 0.212369 0.216778 0.223111 0.227181 0.231880 0.239385 0.252922 0.256134 0.260147 0.268281 0.272188 0.274620 0.286978 0.293132 0.299567 0.303690 0.317606 0.319298 0.325666 0.330968 0.332566 0.340962 0.341487 0.350267 0.369537 0.372393 0.382645 0.387000 0.393918 0.396044 0.416239 0.419994 0.427503 0.435830 0.438097 0.446882 0.452092 0.467109 0.478719 0.492214 0.494036 0.511869 0.518268 0.527954 0.534823 0.550543 0.554703 0.580115 0.609374 0.621381 0.643597 0.675935 0.703957 0.721771 0.722837 0.732925 0.743957 0.756233 0.785336 0.815217 0.823697 0.833605 0.865325 0.872244 0.886100 0.905816 0.920565 0.936683 0.942925 0.973799 0.982196 0.991779 1.010919 1.017875 1.029305 1.045590 1.058336 1.072363 1.076570 1.079295 1.089374 1.103190 1.110821 1.127571 1.144385 1.148504 1.153853 1.171264 1.195505 1.202929 1.227536 1.279958 1.290478 1.341322 1.385078 1.422955 1.495587 1.687834 1.704487 1.746534 22.295040 22.492168 22.508340 22.567982 22.575896 22.601769 22.621655 22.626445 22.651993 22.665331 22.673712 22.691982 22.708765 22.789954 41.501426 41.524429 41.564708</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">29.116550 29.116243 29.117002 15.955692 15.956447 15.957121 15.953932 15.953144 15.957095 15.953689 15.952705 15.958024 15.958122 15.958415 15.958785 15.954698 15.957704 2.573603 2.573166 2.630933 1.591329 1.372236 1.439406 1.676933 1.533917 1.526605 1.537288 1.559561 1.683677 1.501034 1.329771 1.711386 1.207546 1.596931 1.687246 1.351783 1.061423 1.386631 1.120262 1.123725 1.092928 1.084553 1.226847 1.233427 1.480272 1.275289 1.440882 1.362230 1.637368 1.502643 1.665875 1.502074 1.379865 1.999081 1.837705 1.659618 1.095433 1.224200 1.401964 1.093289 1.623910 1.641122 1.753567 2.415630 1.904917 1.629149 1.774479 1.524630 1.522803 1.346888 1.165467 1.059655 1.120360 1.391207 1.662548 1.254310 1.204969 1.430959 1.142805 1.117106 1.109716 1.174585 1.234060 1.127131 1.438239 1.447439 1.479424 1.329622 1.037487 1.197162 1.152290 2.038420 1.396492 1.592079 1.234692 1.573288 1.498635 1.870885 1.431869 1.342716 1.236958 1.564526 1.333049 1.256400 1.276460 1.289309 1.287103 1.781675 1.674873 1.547910 1.371160 1.799468 1.453045 1.602690 1.571304 1.689226 1.796232 1.553279 1.695679 1.928378 2.254010 2.116634 2.376018 1.908696 1.918535 1.762437 2.183772 1.772134 2.414891 2.038877 2.014078 2.544324 2.426802 2.508169 1.835583 1.851075 1.850515 2.261750 2.099240 2.202645 2.164234 2.869826 3.083883 2.030418 2.297647 2.582047 2.487529 2.441675 2.076590 2.476467 2.414820 2.579390 2.418858 2.393578 2.778814 2.871255 3.068327 2.896577 2.868447 3.123779 2.938293 2.776828 3.064908 2.937350 2.678714 2.824322 2.916366 2.742037 2.853079 2.975877 2.600860 2.529523 2.568735 2.755749 2.728129 2.936662 2.747464 2.841908 2.692205 2.686001 2.579007 2.633304 2.893437 2.755151 2.824215 2.697313 2.820394 2.775419 2.827414 2.821652 5.131491 5.058542 5.097487 57.410379 57.416926 57.412101 57.412686 57.411266 57.409753 57.400101 57.390625 57.388608 57.378835 57.374366 57.389623 57.397622 57.386337 105.845902 105.844880 105.844760</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.662830656927D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2301.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 07:31:15 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.388708 -0.352862 -0.193954 -0.399029 -0.367744 -0.672617 -0.365558 0.390565 -0.369453 -0.522824 0.110343 -0.700879 0.240404 -0.589081 0.189143 0.078243 -0.808598 0.230757 0.212243 0.197690 0.203629 0.245189 0.225442 0.197614 0.196868 0.201831 0.202045 0.267909 0.219763 0.212768 0.212317 0.244243 0.368966 0.233018 0.231122 0.266809 0.352384</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.97699 -9.92397 -9.92085 -9.92075 -9.91829 -9.91531 -9.90851 -9.90166 -9.89604 -9.89561 -9.88952 -9.88495 -0.98775 -0.98009 -0.92784 -0.79164 -0.74437 -0.71790 -0.70518 -0.68382 -0.65620 -0.64207 -0.59415 -0.58130 -0.56523 -0.53710 -0.52746 -0.52166 -0.49474 -0.45630 -0.45029 -0.43142 -0.42178 -0.40520 -0.39802 -0.39566 -0.38721 -0.38531 -0.37254 -0.36581 -0.35771 -0.35156 -0.34962 -0.34015 -0.33880 -0.32564 -0.31986 -0.31499 -0.31075 -0.30736 -0.30078 -0.29531 -0.29188 -0.28393 -0.28271 -0.27129 -0.21952 -0.19985 -0.17887</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.07891 -0.03967 0.00141 0.01333 0.03140 0.07421 0.07631 0.08293 0.09807 0.10247 0.10513 0.10821 0.11860 0.12759 0.12906 0.13773 0.14327 0.14710 0.15208 0.15469 0.15992 0.16893 0.17086 0.17581 0.17667 0.18075 0.18407 0.19214 0.20560 0.21237 0.21678 0.22311 0.22718 0.23188 0.23938 0.25292 0.25613 0.26015 0.26828 0.27219 0.27462 0.28698 0.29313 0.29957 0.30369 0.31761 0.31930 0.32567 0.33097 0.33257 0.34096 0.34149 0.35027 0.36954 0.37239 0.38264 0.38700 0.39392 0.39604 0.41624 0.41999 0.42750 0.43583 0.43810 0.44688 0.45209 0.46711 0.47872 0.49221 0.49404 0.51187 0.51827 0.52795 0.53482 0.55054 0.55470 0.58012 0.60937 0.62138 0.64360 0.67594 0.70396 0.72177 0.72284 0.73292 0.74396 0.75623 0.78534 0.81522 0.82370 0.83360 0.86532 0.87224 0.88610 0.90582 0.92057 0.93668 0.94293 0.97380 0.98220 0.99178 1.01092 1.01787 1.02931 1.04559 1.05834 1.07236 1.07657 1.07930 1.08937 1.10319 1.11082 1.12757 1.14439 1.14850 1.15385 1.17126 1.19551 1.20293 1.22754 1.27996 1.29048 1.34132 1.38508 1.42296 1.49559 1.68783 1.70449 1.74653 22.29504 22.49217 22.50834 22.56798 22.57590 22.60177 22.62165 22.62645 22.65199 22.66533 22.67371 22.69198 22.70876 22.78995 41.50143 41.52443 41.56471</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="210">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="210">-18.80848 -18.79709 -18.73265 -9.98408 -9.98408 -9.97699 -9.92397 -9.92085 -9.92075 -9.91829 -9.91531 -9.90851 -9.90166 -9.89604 -9.89561 -9.88952 -9.88495 -0.98775 -0.98009 -0.92784 -0.79164 -0.74437 -0.71790 -0.70518 -0.68382 -0.65620 -0.64207 -0.59415 -0.58130 -0.56523 -0.53710 -0.52746 -0.52166 -0.49474 -0.45630 -0.45029 -0.43142 -0.42178 -0.40520 -0.39802 -0.39566 -0.38721 -0.38531 -0.37254 -0.36581 -0.35771 -0.35156 -0.34962 -0.34015 -0.33880 -0.32564 -0.31986 -0.31499 -0.31075 -0.30736 -0.30078 -0.29531 -0.29188 -0.28393 -0.28271 -0.27129 -0.21952 -0.19985 -0.17887 -0.07891 -0.03967 0.00141 0.01333 0.03140 0.07421 0.07631 0.08293 0.09807 0.10247 0.10513 0.10821 0.11860 0.12759 0.12906 0.13773 0.14327 0.14710 0.15208 0.15469 0.15992 0.16893 0.17086 0.17581 0.17667 0.18075 0.18407 0.19214 0.20560 0.21237 0.21678 0.22311 0.22718 0.23188 0.23938 0.25292 0.25613 0.26015 0.26828 0.27219 0.27462 0.28698 0.29313 0.29957 0.30369 0.31761 0.31930 0.32567 0.33097 0.33257 0.34096 0.34149 0.35027 0.36954 0.37239 0.38264 0.38700 0.39392 0.39604 0.41624 0.41999 0.42750 0.43583 0.43810 0.44688 0.45209 0.46711 0.47872 0.49221 0.49404 0.51187 0.51827 0.52795 0.53482 0.55054 0.55470 0.58012 0.60937 0.62138 0.64360 0.67594 0.70396 0.72177 0.72284 0.73292 0.74396 0.75623 0.78534 0.81522 0.82370 0.83360 0.86532 0.87224 0.88610 0.90582 0.92057 0.93668 0.94293 0.97380 0.98220 0.99178 1.01092 1.01787 1.02931 1.04559 1.05834 1.07236 1.07657 1.07930 1.08937 1.10319 1.11082 1.12757 1.14439 1.14850 1.15385 1.17126 1.19551 1.20293 1.22754 1.27996 1.29048 1.34132 1.38508 1.42296 1.49559 1.68783 1.70449 1.74653 22.29504 22.49217 22.50834 22.56798 22.57590 22.60177 22.62165 22.62645 22.65199 22.66533 22.67371 22.69198 22.70876 22.78995 41.50143 41.52443 41.56471</array>
                        <matrix cols="210"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">1.13230 0.85944 0.94846 0.89806 1.04099 1.14687 1.26891 0.24826 0.38239 0.48054 1.13235 0.85934 0.95649 0.89777 1.10045 1.10756 1.23545 0.33939 0.29006 0.45193 1.13256 0.85912 0.97919 0.86449 1.04439 1.32726 0.98699 0.23156 0.43192 0.34080 1.17432 0.81420 0.72416 0.62099 0.85562 0.91825 0.87361 0.04781 0.24335 0.11855 1.17431 0.81423 0.72364 0.61855 0.85892 0.91330 0.88054 0.04520 0.18871 0.13345 1.17426 0.81416 0.71658 0.70519 0.86363 0.92320 0.88683 0.07962 0.32198 0.15276 1.17431 0.81423 0.72461 0.61468 0.86024 0.91503 0.87501 0.04645 0.19703 0.13304 1.17429 0.81394 0.74241 0.38389 0.89568 0.88789 0.83212 -0.06048 -0.24505 0.14143 1.17431 0.81428 0.72452 0.60737 0.85427 0.91585 0.87909 0.06212 0.19346 0.13064 1.17438 0.81383 0.74885 0.61526 0.90031 0.92400 0.78568 0.14615 0.18600 0.24949 1.17447 0.81383 0.77232 0.36729 0.86900 0.82450 0.83042 0.01623 0.05247 0.16668 1.17426 0.81436 0.72487 0.68494 0.89519 0.91626 0.88828 0.18810 0.22993 0.17756 1.17430 0.81391 0.74404 0.46864 0.89976 0.88092 0.84287 -0.14145 -0.07472 0.14907 1.17423 0.81409 0.73693 0.56244 0.89293 0.91655 0.85767 0.19609 0.14144 0.27727 1.17448 0.81384 0.77370 0.36631 0.78043 0.94460 0.79226 0.04998 -0.00999 0.13770 1.17464 0.81385 0.78928 0.34663 0.83960 0.89621 0.71885 0.07727 0.09805 0.15635 1.17421 0.81423 0.72657 0.71621 0.93692 0.88378 0.90987 0.24893 0.19432 0.19696 0.51291 0.26331 0.51471 0.27700 0.51347 0.30083 0.51337 0.29089 0.51354 0.24460 0.51220 0.28312 0.51322 0.29388 0.51329 0.29731 0.51410 0.29108 0.51406 0.28969 0.51791 0.22877 0.51121 0.27115 0.51081 0.27805 0.51082 0.27864 0.50821 0.24818 0.48213 0.15142 0.50664 0.25991 0.50665 0.26082 0.50625 0.23090 0.48519 0.16000</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.406212 -0.370787 -0.198264 -0.390853 -0.350842 -0.638191 -0.354645 0.433877 -0.355898 -0.543951 0.112792 -0.693764 0.242650 -0.569641 0.176689 0.089267 -0.802009 0.223779 0.208297 0.185703 0.195745 0.241861 0.204679 0.192900 0.189391 0.194821 0.196257 0.253321 0.217648 0.211142 0.210536 0.243612 0.366454 0.233448 0.232531 0.262851 0.354805</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">2.26615821e+00 -4.73847377e-01 -5.53089570e-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">5.7600 -1.2044 -1.4058</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0502</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.3153 -97.5370 -102.8977</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.8206 0.1128 -5.0487</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.0653 10.7130 5.3523 10.8206 0.1128 -5.0487</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">92.2710 -7.0041 -3.9878 -39.1669 -83.9599 -15.2171 -26.3107 -10.0432 0.0194 28.3958</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9139.5361 -1381.9132 -411.3991 395.7423 -24.2755 66.8378 43.5088 -65.6740 53.5114 -1509.9953 -1457.8779 -278.2596 -90.7988 -50.7252 30.4797</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">-770.1574019</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.129E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.999E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.9441419,7.9648367,3.9793052,8.0448699,0.0838472,-3.7535759</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2661582 -0.4738474 -0.5530896</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.12986728"
                        y3="-2.78826128"
                        z3="-0.0037405">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004616 -0.000019325 0.000059904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000027794 0.000026101 -0.000018764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000046386 -0.000001423 -0.000021115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000034713 0.000005513 -0.000016725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008836 0.000003577 0.000039000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000041552 0.000048465 0.000040959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005350 -0.000005654 -0.000032421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000052834 0.000091672 -0.000026687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003046 -0.000000763 0.000030595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008129 -0.000112308 0.000059405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000076695 -0.000015981 -0.000040315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006440 0.000001353 -0.000008627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025659 0.000100554 -0.000038213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018323 0.000021356 -0.000006607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000090952 -0.000091048 0.000014023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017869 0.000020792 0.000034963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000053377 -0.000013113 -0.000016602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009894 -0.000005042 -0.000003749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000033719 -0.000018822 -0.000005629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007219 0.000006171 -0.000005117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006441 0.000000195 -0.000006693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007323 -0.000023220 -0.000009365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000031502 -0.000021777 0.000000099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006248 -0.000005150 0.000007787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001590 0.000002122 0.000010970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000068 0.000002942 -0.000004817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003934 -0.000004550 -0.000000974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005951 0.000032014 -0.000017055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011272 -0.000000655 0.000005315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005412 -0.000006211 0.000000928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005216 -0.000000479 0.000007626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000488 0.000012317 -0.000002350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000008937 0.000013574 -0.000030970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000028115 -0.000000228 0.000002883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000017401 -0.000008826 -0.000009199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010157 -0.000013382 -0.000000254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004130 -0.000020763 0.000007789</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.2139948"
                        y3="-0.99529933"
                        z3="1.04476368"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.70683536"
                        y3="1.59684677"
                        z3="0.41368562"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.15911617"
                        y3="-0.02915323"
                        z3="-0.01433213"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.58591938"
                        y3="0.14349463"
                        z3="-0.58024"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.08492381"
                        y3="-0.21154431"
                        z3="-1.12601632"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.6530397"
                        y3="0.34267766"
                        z3="0.51959064"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.32040369"
                        y3="-0.42024921"
                        z3="-0.58249392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.08364728"
                        y3="0.51557469"
                        z3="-0.04064159"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2746225"
                        y3="0.61383874"
                        z3="-0.56141167"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.72206166"
                        y3="-1.67461229"
                        z3="-0.03651992"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.14149174"
                        y3="0.71314356"
                        z3="1.06654373"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.59020505"
                        y3="0.48443064"
                        z3="-0.02878816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.00860877"
                        y3="-1.86105709"
                        z3="0.49857315"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.94158867"
                        y3="-0.7991339"
                        z3="0.50988011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.53098449"
                        y3="1.64840695"
                        z3="-0.05197015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.0326814"
                        y3="2.96335197"
                        z3="-0.67195782"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.89008126"
                        y3="0.85780442"
                        z3="0.59224041"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.14140119"
                        y3="-0.8891901"
                        z3="0.68710787"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.85397117"
                        y3="-0.74307818"
                        z3="-1.19376372"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.60363854"
                        y3="1.01352887"
                        z3="-1.2695069"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.09563632"
                        y3="0.68637848"
                        z3="-1.77187548"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3881888"
                        y3="-1.05075351"
                        z3="-1.79174168"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.39015067"
                        y3="1.23171227"
                        z3="1.12983384"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.63513008"
                        y3="-0.52480622"
                        z3="1.2121499"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.34637231"
                        y3="-0.37290032"
                        z3="-0.65067675"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.10236624"
                        y3="1.3833205"
                        z3="-0.731257"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.97837163"
                        y3="1.57963715"
                        z3="-0.98298934"/>
                  <atom elementType="H"
                        id="a29"
                        x3="8.15505853"
                        y3="0.83293323"
                        z3="0.64196116"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.91944132"
                        y3="1.61303499"
                        z3="1.67059666"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.16288602"
                        y3="-0.15399731"
                        z3="1.75331004"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.26767009"
                        y3="-2.84713073"
                        z3="0.90215686"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.00513674"
                        y3="-2.57208461"
                        z3="-0.41147358"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.75045335"
                        y3="2.83358105"
                        z3="-1.73333188"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.15306551"
                        y3="3.36139636"
                        z3="-0.13242094"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.85026337"
                        y3="3.6974279"
                        z3="-0.60830208"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.30575419"
                        y3="-1.92826922"
                        z3="1.3701579"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,9,7,5,4,6,10,14,16,8,13,11,15,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:37OOO1CCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s8;s9;s10;s11;s2s13s14;s3s13;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s12;s14;s1;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227118</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.12987"
                        y3="-2.78826"
                        z3="-0.00374"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.21399"
                        y3="-0.9953"
                        z3="1.04476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.70683"
                        y3="1.59685"
                        z3="0.41369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.15912"
                        y3="-0.02915"
                        z3="-0.01433"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.58592"
                        y3="0.1435"
                        z3="-0.58024"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.08492"
                        y3="-0.21154"
                        z3="-1.12602"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.65304"
                        y3="0.34268"
                        z3="0.51959"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3204"
                        y3="-0.42025"
                        z3="-0.58249"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.08365"
                        y3="0.51558"
                        z3="-0.04064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.27462"
                        y3="0.61384"
                        z3="-0.56141"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.72206"
                        y3="-1.67461"
                        z3="-0.03652"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.14149"
                        y3="0.71314"
                        z3="1.06654"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.59021"
                        y3="0.48443"
                        z3="-0.02879"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.00861"
                        y3="-1.86106"
                        z3="0.49857"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.94159"
                        y3="-0.79913"
                        z3="0.50988"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.53098"
                        y3="1.64841"
                        z3="-0.05197"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.03268"
                        y3="2.96335"
                        z3="-0.67196"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.89008"
                        y3="0.8578"
                        z3="0.59224"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1414"
                        y3="-0.88919"
                        z3="0.68711"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.85397"
                        y3="-0.74308"
                        z3="-1.19376"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.60364"
                        y3="1.01353"
                        z3="-1.26951"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.09564"
                        y3="0.68638"
                        z3="-1.77188"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.38819"
                        y3="-1.05075"
                        z3="-1.79174"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.39015"
                        y3="1.23171"
                        z3="1.12983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.63513"
                        y3="-0.52481"
                        z3="1.21215"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.34637"
                        y3="-0.3729"
                        z3="-0.65068"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.10237"
                        y3="1.38332"
                        z3="-0.73126"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.97837"
                        y3="1.57964"
                        z3="-0.98299"/>
                  <atom elementType="H"
                        id="a29"
                        x3="8.15506"
                        y3="0.83293"
                        z3="0.64196"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.91944"
                        y3="1.61304"
                        z3="1.6706"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.16289"
                        y3="-0.1540"
                        z3="1.75331"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.26767"
                        y3="-2.84713"
                        z3="0.90216"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.00514"
                        y3="-2.57209"
                        z3="-0.41147"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.75045"
                        y3="2.83358"
                        z3="-1.73333"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.15307"
                        y3="3.3614"
                        z3="-0.13242"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.85026"
                        y3="3.69743"
                        z3="-0.6083"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.30575"
                        y3="-1.92827"
                        z3="1.37016"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C14H20O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</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/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,9,7,5,4,6,10,14,16,8,13,11,15,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:37OOO1CCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s8;s9;s10;s11;s2s13s14;s3s13;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s12;s14;s1;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12754.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=000227118-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">000227118</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000139 0.000054 0.084405 0.028350</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.960262e-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">1143.1480706710</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.129867"
                                 y3="-2.788261"
                                 z3="-0.003741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.213995"
                                 y3="-0.995299"
                                 z3="1.044764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.706835"
                                 y3="1.596847"
                                 z3="0.413686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.159116"
                                 y3="-0.029153"
                                 z3="-0.014332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.585919"
                                 y3="0.143495"
                                 z3="-0.58024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.084924"
                                 y3="-0.211544"
                                 z3="-1.126016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.65304"
                                 y3="0.342678"
                                 z3="0.519591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.320404"
                                 y3="-0.420249"
                                 z3="-0.582494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.083647"
                                 y3="0.515575"
                                 z3="-0.040642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.274622"
                                 y3="0.613839"
                                 z3="-0.561412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.722062"
                                 y3="-1.674612"
                                 z3="-0.03652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.141492"
                                 y3="0.713144"
                                 z3="1.066544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.590205"
                                 y3="0.484431"
                                 z3="-0.028788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.008609"
                                 y3="-1.861057"
                                 z3="0.498573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.941589"
                                 y3="-0.799134"
                                 z3="0.50988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.530984"
                                 y3="1.648407"
                                 z3="-0.05197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.032681"
                                 y3="2.963352"
                                 z3="-0.671958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.890081"
                                 y3="0.857804"
                                 z3="0.59224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.141401"
                                 y3="-0.88919"
                                 z3="0.687108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.853971"
                                 y3="-0.743078"
                                 z3="-1.193764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.603639"
                                 y3="1.013529"
                                 z3="-1.269507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.095636"
                                 y3="0.686378"
                                 z3="-1.771875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.388189"
                                 y3="-1.050754"
                                 z3="-1.791742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.390151"
                                 y3="1.231712"
                                 z3="1.129834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.63513"
                                 y3="-0.524806"
                                 z3="1.21215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.346372"
                                 y3="-0.3729"
                                 z3="-0.650677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.102366"
                                 y3="1.383321"
                                 z3="-0.731257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.978372"
                                 y3="1.579637"
                                 z3="-0.982989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="8.155059"
                                 y3="0.832933"
                                 z3="0.641961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.919441"
                                 y3="1.613035"
                                 z3="1.670597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.162886"
                                 y3="-0.153997"
                                 z3="1.75331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.26767"
                                 y3="-2.847131"
                                 z3="0.902157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.005137"
                                 y3="-2.572085"
                                 z3="-0.411474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.750453"
                                 y3="2.833581"
                                 z3="-1.733332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.153066"
                                 y3="3.361396"
                                 z3="-0.132421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.850263"
                                 y3="3.697428"
                                 z3="-0.608302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.305754"
                                 y3="-1.928269"
                                 z3="1.370158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,9,7,5,4,6,10,14,16,8,13,11,15,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:37OOO1CCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s8;s9;s10;s11;s2s13s14;s3s13;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s12;s14;s1;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.814895 0.000000 6.541950 2.713000 0.000000 3.425002 6.532355 7.068830 0.000000 4.568571 8.048363 8.477611 1.544612 0.000000 2.968351 5.779715 6.259827 1.556598 2.584357 0.000000 5.525916 8.982778 9.444121 2.577400 1.545331 3.968203 0.000000 2.478947 4.258956 4.929688 2.573671 3.946793 1.521158 5.150902 0.000000 6.809126 10.464334 10.854034 3.962242 2.582296 5.166621 1.546089 6.494709 0.000000 3.722616 3.716052 3.700974 3.535999 4.883281 2.562712 6.031523 1.407236 7.377329 0.000000 1.402523 3.718096 5.175282 3.318014 4.707424 2.567639 5.768053 1.425778 7.149448 2.412020 0.000000 7.910008 11.483307 11.899160 5.152026 3.959608 6.507256 2.574645 7.725529 1.543998 8.572694 8.291780 0.000000 4.255577 2.445160 2.431743 4.777031 6.210060 3.898059 7.265357 2.505401 8.673916 1.425199 2.855081 9.795815 0.000000 2.384346 2.431376 4.386882 4.581362 6.039935 3.863953 7.016727 2.468738 8.451257 2.790594 1.405806 9.522261 2.473394 0.000000 3.695169 1.394130 2.977595 5.185061 6.684704 4.385684 7.679988 2.864864 9.137090 2.433709 2.447716 10.211042 1.435679 1.413598 0.000000 5.752233 2.942535 1.265749 5.932357 7.293431 5.091129 8.307217 3.855985 9.681145 2.533975 4.351176 10.771608 1.496811 3.864849 2.579442 0.000000 6.597672 4.473651 2.418419 6.028459 7.194850 5.219272 8.207194 4.337419 9.460318 2.936529 5.220484 10.564072 2.598942 5.068904 3.944786 1.536806 0.000000 4.092351 6.395194 6.640585 1.107701 2.181929 2.178115 2.811508 2.810634 4.254839 3.377244 3.692121 5.274771 4.538507 4.754026 5.108548 5.516159 5.501374 0.000000 2.851318 6.366336 7.290643 1.109953 2.181569 2.205168 2.802479 2.809320 4.247857 3.935367 3.056132 5.264253 4.978698 4.266457 5.086876 6.257922 6.592440 1.767526 0.000000 4.412242 8.376556 9.019232 2.184784 1.110979 2.820415 2.180129 4.231226 2.808087 5.342617 4.811138 4.247042 6.662684 6.203525 7.006082 7.846047 7.838104 3.099919 2.547925 0.000000 5.303099 8.396823 8.499257 2.179288 1.110118 2.804518 2.179944 4.233889 2.812207 4.945562 5.240043 4.250149 6.339009 6.548792 7.020824 7.265557 6.942594 2.535081 3.096259 1.775971 0.000000 4.016482 6.241288 6.266921 2.175300 2.813579 1.106125 4.245476 2.155092 5.282669 2.662444 3.448153 6.679050 4.082225 4.613100 4.869532 5.028835 4.841222 2.499914 3.102037 3.160058 2.578659 0.000000 2.792714 6.279595 7.001644 2.190247 2.779206 1.113299 4.235937 2.186117 5.250435 3.372706 2.814811 6.661954 4.614371 4.176167 4.909965 5.874567 6.075447 3.094812 2.595791 2.555841 3.072818 1.761706 0.000000 5.966171 8.888090 9.132434 2.806495 2.180678 4.253983 1.109905 5.277345 2.179632 5.944050 5.995150 2.800499 7.115209 7.134973 7.633026 8.019643 7.832207 2.584408 3.122676 3.096190 2.534372 4.423927 4.770433 0.000000 5.186426 8.863205 9.613078 2.807236 2.181773 4.262525 1.110174 5.271527 2.179468 6.274329 5.619674 2.799209 7.400267 6.814252 7.614139 8.544371 8.632059 3.135473 2.574321 2.538951 3.096622 4.785331 4.454505 1.775428 0.000000 6.700554 10.713695 11.277684 4.249260 2.809222 5.285340 2.179209 6.667293 1.109304 7.685127 7.213488 2.181870 8.999121 8.563942 9.369887 10.099817 9.954781 4.787275 4.442747 2.577603 3.134919 5.472603 5.132747 3.093833 2.534078 0.000000 7.321347 10.734961 10.871767 4.249504 2.809356 5.279598 2.179015 6.672853 1.109181 7.418956 7.510422 2.181974 8.767112 8.821926 9.385982 9.660907 9.270874 4.446477 4.781768 3.129020 2.582653 5.161004 5.410436 2.533441 3.093632 1.774921 0.000000 4.611470 4.605576 3.981511 3.656547 4.801819 2.736051 5.958239 2.143096 7.203635 1.094649 3.398770 8.419239 2.169788 3.885201 3.426577 2.717969 2.496316 3.351181 4.314779 5.365722 4.625732 2.392020 3.629552 5.779802 6.384256 7.587800 7.087931 0.000000 8.828006 12.509923 12.886582 6.093049 4.779764 7.362302 3.538285 8.654665 2.203953 9.508680 9.249400 1.105413 10.771818 10.515621 11.216804 11.734996 11.464318 6.265225 6.255544 4.934881 4.939813 7.462140 7.433822 3.817274 3.815556 2.529090 2.530258 9.306857 0.000000 8.262756 11.452007 11.694032 5.310034 4.282311 6.722479 2.841689 7.850224 2.198024 8.551194 8.492081 1.106341 9.725997 9.651582 10.217913 10.591500 10.312888 5.198816 5.482522 4.811750 4.471930 6.828324 7.048284 2.614410 3.162059 3.108160 2.547407 8.331752 1.787010 0.000000 7.712972 11.429928 12.072710 5.308282 4.281197 6.725731 2.840436 7.843883 2.198033 8.782884 8.227282 1.106363 9.935102 9.413009 10.201114 10.993932 10.933864 5.493114 5.185808 4.470031 4.813396 7.067155 6.835107 3.161799 2.611495 2.548287 3.108235 8.762015 1.787046 1.785640 0.000000 2.563650 2.690316 5.092845 5.327043 6.738386 4.722255 7.630037 3.447577 9.052136 3.886707 2.155184 10.061556 3.474190 1.096510 2.191424 4.766150 6.068343 5.577588 4.829046 6.804000 7.354800 5.563089 4.883581 7.811234 7.289577 9.095869 9.519573 4.981199 11.056394 10.241415 9.844431 0.000000 0.989483 5.643246 7.119516 2.820619 3.750106 2.467608 4.761294 2.533122 5.955034 3.920446 1.982237 7.115625 4.734472 3.227447 4.423674 6.206302 6.856595 3.681672 2.308704 3.474637 4.510550 3.532204 2.089573 5.320040 4.472623 5.781213 6.459817 4.636565 7.989071 7.538517 6.960698 3.537307 0.000000 6.549262 4.951777 3.156997 5.937514 6.979670 4.934748 8.129697 4.221016 9.288685 2.911826 5.226600 10.496958 2.906829 5.250844 4.273775 2.200192 1.105897 5.553966 6.606647 7.530076 6.625874 4.405039 5.676251 7.858240 8.631423 9.705972 9.026617 2.296881 11.339083 10.323920 10.925044 6.280873 6.713642 0.000000 6.560993 4.961248 3.151762 5.486773 6.594799 4.923181 7.474012 4.226352 8.714962 2.916293 5.236253 9.738561 2.911831 5.262417 4.283028 2.199878 1.106012 4.810420 6.097668 7.352391 6.320213 4.516370 5.895838 6.995894 7.936627 9.298064 8.510202 2.297398 10.641909 9.413715 10.134147 6.295180 6.727430 1.788400 0.000000 7.633550 4.988649 2.488095 7.095974 8.241846 6.316974 9.210464 5.423637 10.446482 4.018040 6.242707 11.512156 3.499562 5.959330 4.721768 2.147075 1.100618 6.515851 7.656056 8.911570 7.949916 5.906119 7.168483 8.775266 9.651072 10.979104 10.218857 3.587922 12.405493 11.203776 11.903787 6.900532 7.932241 1.794855 1.794396 0.000000 4.722491 0.992338 3.674527 6.878808 8.388967 6.183643 9.281199 4.687215 10.765797 4.402390 3.858229 11.751965 3.274337 2.457855 1.968748 3.926236 5.451505 6.837816 6.565977 8.634783 8.841974 6.773756 6.571806 9.255377 9.051745 10.953115 11.122569 5.377190 12.783832 11.774383 11.611397 2.284101 5.638641 5.892862 5.905283 5.980823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.002003"
                                 y3="-2.801353"
                                 z3="0.390955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.361956"
                                 y3="-1.218676"
                                 z3="-0.901003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.894731"
                                 y3="1.42515"
                                 z3="-0.60654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.989351"
                                 y3="-0.034112"
                                 z3="0.063038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.40942"
                                 y3="0.229458"
                                 z3="0.610541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9095"
                                 y3="-0.089661"
                                 z3="1.182785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.481884"
                                 y3="0.303061"
                                 z3="-0.499618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.488772"
                                 y3="-0.385846"
                                 z3="0.662181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.905796"
                                 y3="0.566214"
                                 z3="0.042246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4568"
                                 y3="0.623335"
                                 z3="0.504736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.869238"
                                 y3="-1.704956"
                                 z3="0.277424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.969061"
                                 y3="0.637151"
                                 z3="-1.075057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7665"
                                 y3="0.408477"
                                 z3="-0.014606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.14911"
                                 y3="-1.976279"
                                 z3="-0.23697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.096354"
                                 y3="-0.937944"
                                 z3="-0.388129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.723188"
                                 y3="1.55229"
                                 z3="-0.144541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.247464"
                                 y3="2.942263"
                                 z3="0.306495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.712783"
                                 y3="0.764847"
                                 z3="-0.652627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.988569"
                                 y3="-0.976269"
                                 z3="-0.523762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.684948"
                                 y3="-0.568254"
                                 z3="1.333048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.410162"
                                 y3="1.179988"
                                 z3="1.183999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.903178"
                                 y3="0.882927"
                                 z3="1.70961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.219203"
                                 y3="-0.833272"
                                 z3="1.951265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.211461"
                                 y3="1.103704"
                                 z3="-1.219153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.480942"
                                 y3="-0.645359"
                                 z3="-1.076666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.176049"
                                 y3="-0.233903"
                                 z3="0.761503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.907557"
                                 y3="1.51466"
                                 z3="0.617337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.176874"
                                 y3="1.63895"
                                 z3="0.802101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.977716"
                                 y3="0.824413"
                                 z3="-0.663368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.739277"
                                 y3="1.449936"
                                 z3="-1.789598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.007371"
                                 y3="-0.309628"
                                 z3="-1.64618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.391709"
                                 y3="-3.009186"
                                 z3="-0.513706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.867184"
                                 y3="-2.522625"
                                 z3="0.772924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.971401"
                                 y3="2.95213"
                                 z3="1.377335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.369361"
                                 y3="3.281396"
                                 z3="-0.274182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.074471"
                                 y3="3.650462"
                                 z3="0.145639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.438578"
                                 y3="-2.186587"
                                 z3="-1.10597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,9,7,5,4,6,10,14,16,8,13,11,15,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:37OOO1CCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s8;s9;s10;s11;s2s13s14;s3s13;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s12;s14;s1;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8545454 0.1591198 0.1414979</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= 10153 NPrTT= 51138 LenC2= 8584 LenP2D= 27396.</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= 210 RedAO= T EigKep= 3.15D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 201 201 201 201 201 MxSgAt= 37 MxSgA2= 37.</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">-769.743739764099</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.751551203311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007811439212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.006705041951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255153838641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.085987515478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.920717526473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.891857851065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.805870335587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.141875955457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250018104392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.155195437222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013319481764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.156688044249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001492607027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157326630457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000638586208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157341927345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015296888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157305158657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036768688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157304874716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000283941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157305531064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000656347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157305545261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157305598885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157305601203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157305601292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157305601315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.157305601325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-770.157305601</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">7.662833538731e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.081602167742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.402013437597e+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=250283746.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153796 IEndB=      153796 NGot=   939524096 MDV=   693937211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937211 LenY=   693892670</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=  22155 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523512 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=250140838.</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= 22155 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 4.15D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 2.05D+02 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 4.64D-01 8.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 2.32D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 1.26D-08 1.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 1.85D-12 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 9.94D-16 4.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 510 with 114 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 170.03 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">227.405 13.945 171.513 -20.916 6.758 111.166</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">386.825 47.964 330.309 -68.576 13.275 189.724</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">PT2225S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 07:45:19 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.80847 -18.79709 -18.73265 -9.98408 -9.98407 -9.97700 -9.92397 -9.92085 -9.92074 -9.91830 -9.91531 -9.90850 -9.90165 -9.89603 -9.89561 -9.88953 -9.88495 -0.98775 -0.98009 -0.92784 -0.79163 -0.74436 -0.71789 -0.70518 -0.68382 -0.65621 -0.64207 -0.59415 -0.58130 -0.56523 -0.53710 -0.52746 -0.52166 -0.49474 -0.45630 -0.45028 -0.43142 -0.42178 -0.40519 -0.39801 -0.39566 -0.38721 -0.38531 -0.37254 -0.36581 -0.35771 -0.35156 -0.34962 -0.34015 -0.33880 -0.32564 -0.31986 -0.31499 -0.31075 -0.30736 -0.30078 -0.29531 -0.29188 -0.28392 -0.28271 -0.27129 -0.21952 -0.19984 -0.17888</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.07891 -0.03967 0.00140 0.01333 0.03140 0.07423 0.07631 0.08293 0.09807 0.10247 0.10514 0.10821 0.11860 0.12759 0.12907 0.13773 0.14326 0.14710 0.15208 0.15469 0.15992 0.16893 0.17086 0.17582 0.17667 0.18075 0.18408 0.19214 0.20561 0.21238 0.21679 0.22311 0.22719 0.23187 0.23939 0.25293 0.25615 0.26012 0.26829 0.27219 0.27463 0.28700 0.29314 0.29957 0.30369 0.31761 0.31928 0.32567 0.33097 0.33258 0.34096 0.34148 0.35026 0.36954 0.37240 0.38265 0.38700 0.39394 0.39605 0.41623 0.42000 0.42754 0.43585 0.43809 0.44686 0.45212 0.46712 0.47872 0.49222 0.49405 0.51187 0.51826 0.52798 0.53483 0.55053 0.55470 0.58010 0.60936 0.62137 0.64360 0.67594 0.70396 0.72176 0.72280 0.73293 0.74393 0.75624 0.78531 0.81520 0.82369 0.83360 0.86532 0.87224 0.88610 0.90583 0.92057 0.93669 0.94294 0.97382 0.98221 0.99179 1.01092 1.01789 1.02931 1.04559 1.05836 1.07237 1.07657 1.07930 1.08936 1.10320 1.11080 1.12755 1.14437 1.14849 1.15384 1.17127 1.19552 1.20294 1.22755 1.27996 1.29049 1.34133 1.38509 1.42297 1.49560 1.68785 1.70448 1.74652 22.29504 22.49218 22.50834 22.56799 22.57590 22.60177 22.62166 22.62644 22.65200 22.66535 22.67373 22.69198 22.70877 22.78996 41.50143 41.52443 41.56471</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.406187 -0.370773 -0.198247 -0.390745 -0.350784 -0.638057 -0.354631 0.434063 -0.355794 -0.544085 0.112595 -0.693773 0.242744 -0.569516 0.176582 0.089172 -0.802030 0.223738 0.208276 0.185672 0.195714 0.241839 0.204632 0.192881 0.189373 0.194793 0.196231 0.253315 0.217640 0.211132 0.210532 0.243584 0.366447 0.233455 0.232552 0.262859 0.354802</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.039740 -0.015970 -0.198247 0.041268 0.030602 -0.191587 0.027624 0.434063 0.035231 -0.290770 0.112595 -0.054470 0.242744 -0.325932 0.176582 0.089172 -0.073164</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">-2.26806871e+00 -3.66990968e-01 6.21502246e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.27405472e+02 1.39450390e+01 1.71512581e+02 -2.09155139e+01 6.75790561e+00 1.11166316e+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">-23.7844 -2.6100 0.0008 0.0009 0.0011 4.0624 15.1041 26.5707 28.1248</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">-11.2237 26.0092 28.0784 41.1201 63.2926 85.1425 111.5306 117.8699 135.0323 170.7104 183.7944 195.3536 226.7992 230.2340 245.7950 298.9275 313.7768 331.9135 348.3165 365.8261 386.0635 416.2734 419.1360 435.3846 462.2584 508.2682 537.6794 563.9424 602.3708 656.6640 698.8805 723.1277 726.6764 735.4246 736.0193 782.2332 813.8248 842.4012 874.1848 888.9175 906.5455 927.5434 975.9852 1008.7039 1011.3037 1019.9953 1030.7549 1064.3659 1075.6556 1080.2628 1114.5057 1123.3098 1140.5518 1151.7833 1191.3800 1220.3284 1227.1857 1238.4739 1266.5359 1276.6674 1278.5041 1285.9719 1291.9011 1298.2794 1299.1495 1323.3328 1347.8973 1354.0388 1364.5070 1388.5913 1408.7322 1418.7288 1452.0022 1462.6266 1464.7151 1469.1291 1472.1772 1477.3352 1478.0907 1486.3753 1493.0302 1504.9875 1567.7769 1602.3830 1638.5496 2931.4020 2949.6424 2955.8421 2965.0944 2968.9388 2973.2265 2982.7216 2988.1667 3002.6548 3017.3456 3030.2289 3044.6054 3069.6809 3069.7744 3073.1191 3121.3997 3138.4684 3151.3578 3531.7830 3579.1083</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">1.9947 2.9543 4.6453 4.5168 3.2187 4.4407 1.8494 3.1047 2.4049 3.2439 1.1512 4.2524 3.8163 1.1636 3.8275 3.2029 4.6010 3.1662 5.1185 1.2842 4.3620 1.4348 2.3073 3.4292 2.7715 3.5007 6.0375 3.2566 3.6999 4.5438 6.2931 1.1392 3.7088 1.2829 2.1588 1.2657 3.0712 1.8419 1.2943 1.8940 1.4594 2.6696 1.2401 4.0585 3.2988 1.8155 2.4877 2.7988 1.4554 2.2367 2.4082 2.1421 2.1108 1.2898 1.6646 1.6490 1.2852 1.3741 2.1426 1.4200 1.3946 1.0926 1.2630 2.4874 1.3460 1.5446 1.4953 1.6556 1.2339 1.2155 4.9851 4.5595 1.1008 1.0699 1.0783 1.0507 1.0896 1.0494 1.0902 1.0932 1.1606 2.6856 6.6430 7.4372 6.8837 1.0687 1.0592 1.0590 1.0622 1.0611 1.0362 1.0372 1.0958 1.0988 1.0949 1.1012 1.1019 1.1007 1.0978 1.0993 1.0988 1.0917 1.0902 1.0656 1.0654</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0001 0.0012 0.0022 0.0045 0.0076 0.0190 0.0136 0.0254 0.0258 0.0557 0.0229 0.0956 0.1157 0.0363 0.1362 0.1686 0.2669 0.2055 0.3659 0.1013 0.3831 0.1465 0.2388 0.3830 0.3489 0.5328 1.0284 0.6102 0.7910 1.1544 1.8110 0.3510 1.1539 0.4088 0.6890 0.4563 1.1984 0.7701 0.5828 0.8817 0.7067 1.3532 0.6960 2.4330 1.9878 1.1128 1.5573 1.8681 0.9921 1.5379 1.7624 1.5926 1.6178 1.0081 1.3921 1.4469 1.1403 1.2418 2.0250 1.3636 1.3431 1.0645 1.2420 2.4702 1.3384 1.5937 1.6007 1.7884 1.3536 1.3809 5.8289 5.4072 1.3674 1.3486 1.3630 1.3361 1.3913 1.3494 1.4033 1.4230 1.5243 3.5839 9.6202 11.2510 10.8892 5.4109 5.4298 5.4516 5.5021 5.5105 5.3968 5.4365 5.7651 5.8367 5.8732 5.9576 6.0178 6.1108 6.0954 6.1168 6.3077 6.3355 6.3790 7.8311 8.0413</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.1835 1.0173 5.8696 0.2114 0.0509 0.0729 0.0366 0.0452 0.0379 0.3015 1.2172 2.1703 0.8378 0.0168 0.9198 1.1668 6.1837 26.1577 18.2962 72.5845 9.8028 89.0883 37.9047 8.5916 29.0238 21.8860 13.2919 0.2027 13.5604 2.8524 0.4088 7.4219 3.7545 0.3556 1.5350 0.2237 14.9760 31.7627 2.8850 8.3358 14.9863 21.6162 1.3825 7.5847 0.1356 2.7648 51.6206 0.0962 51.6712 0.2990 13.7041 246.3483 46.9913 84.7513 1.5340 175.1147 5.8027 5.4374 17.2842 41.5273 0.9837 1.7459 18.2538 54.4863 43.2928 7.4218 1.2647 0.7118 48.3985 11.2680 19.8828 0.1616 37.2493 0.0807 1.4198 19.1536 1.4619 12.8313 6.1951 4.4405 35.1244 26.3863 302.0956 76.6155 147.1782 31.2655 10.7884 4.7051 1.1335 120.8546 39.0616 6.2759 5.3370 2.9517 6.7304 15.7470 87.4903 83.7341 20.9726 53.5629 16.9102 7.1286 5.0005 27.2068 50.9928</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,9,7,5,4,6,10,14,16,8,13,11,15,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:37OOO1CCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s8;s9;s10;s11;s2s13s14;s3s13;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s12;s14;s1;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
