<?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">000167683</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-2017</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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.7064"
                        y3="1.3125"
                        z3="-0.1145"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.9850"
                        y3="1.3764"
                        z3="-0.3718"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.8947"
                        y3="0.2651"
                        z3="-0.7760"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4207"
                        y3="-0.9473"
                        z3="0.2069"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6932"
                        y3="0.3049"
                        z3="-0.2649"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5697"
                        y3="0.6108"
                        z3="0.5553"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.7871"
                        y3="-0.7489"
                        z3="-0.4422"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7273"
                        y3="-2.2555"
                        z3="-0.1478"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7148"
                        y3="-0.3096"
                        z3="0.1666"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5531"
                        y3="-2.4716"
                        z3="0.6649"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7469"
                        y3="-1.6565"
                        z3="0.2052"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1431"
                        y3="1.9908"
                        z3="0.3206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9403"
                        y3="0.7477"
                        z3="-0.3085"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.9048"
                        y3="-1.5025"
                        z3="0.2575"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.8149"
                        y3="0.5833"
                        z3="-0.3148"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.3893"
                        y3="1.9810"
                        z3="-0.1626"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9296"
                        y3="-2.5149"
                        z3="-0.1668"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4087"
                        y3="3.2343"
                        z3="0.6930"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5516"
                        y3="-0.8984"
                        z3="1.2988"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.4475"
                        y3="0.2522"
                        z3="-1.3355"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.3652"
                        y3="0.5190"
                        z3="1.6303"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.7627"
                        y3="-0.9954"
                        z3="-1.5102"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4073"
                        y3="-3.0875"
                        z3="0.0721"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5124"
                        y3="-2.3040"
                        z3="-1.2225"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.3743"
                        y3="-2.2853"
                        z3="1.7316"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.7992"
                        y3="-3.5395"
                        z3="0.5945"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9840"
                        y3="-1.2162"
                        z3="1.3121"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7462"
                        y3="-2.5838"
                        z3="0.2062"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.8699"
                        y3="-1.2816"
                        z3="-0.2112"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.0136"
                        y3="2.8297"
                        z3="-0.3883"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.8542"
                        y3="-1.9652"
                        z3="-0.3366"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.1442"
                        y3="-3.2250"
                        z3="0.6400"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.7057"
                        y3="-3.0847"
                        z3="-1.0748"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.0314"
                        y3="3.1351"
                        z3="1.6902"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.0764"
                        y3="4.1025"
                        z3="0.7144"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3867"
                        y3="3.4514"
                        z3="-0.0250"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 18 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,10,8,16,11,12,7,4,15,9,6,5,13,3,2,1/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s6;s8;s9s10;s6;s1s2s7;s7;s3s9;s12s15;s11;s12;s4;s5;s6;s7;s8;s8;s10;s10;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/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-2681.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=000167683.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000167683</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 14 14 14 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">5 13 13 15 5 7 8 19 6 20 9 12 21 13 14 22 10 23 24 11 15 11 25 26 17 16 18 27 28 29 16 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4368 1.3708 1.2209 1.2165 1.5231 1.5257 1.5225 1.1008 1.5366 1.0997 1.5197 1.5127 1.0981 1.5104 1.5188 1.0963 1.5319 1.0968 1.097 1.3478 1.4964 1.5169 1.0975 1.0981 1.508 1.3366 1.4914 1.0956 1.0941 1.0954 1.469 1.0775 1.089 1.096 1.0951 1.0945 1.0955 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">5 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 9 9 12 4 4 4 13 13 14 4 4 4 10 10 23 6 6 11 8 8 8 11 11 25 9 9 10 6 6 16 1 1 2 7 7 7 27 27 28 3 3 9 12 12 15 11 11 11 31 31 32 12 12 12 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">13 7 8 19 8 19 19 4 6 20 6 20 20 9 12 21 12 21 21 13 14 22 14 22 22 10 23 24 23 24 24 11 15 15 11 25 26 25 26 26 10 17 17 16 18 18 2 7 7 27 28 29 28 29 29 9 16 16 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">109.3287 100.8989 114.6273 109.1191 114.8664 108.043 108.8695 101.964 112.5865 107.0416 113.0094 111.6468 110.2159 111.2347 114.2254 110.6606 103.1329 109.8819 107.3819 100.4884 113.4878 111.4245 112.1008 108.1365 110.7076 112.2277 108.8278 110.8197 107.748 110.4722 106.5182 128.0135 105.9527 126.0142 114.9128 110.8253 106.8873 109.3631 109.0719 105.301 121.7977 125.4826 112.7139 113.754 122.3597 123.7439 124.428 109.2379 126.3311 111.5293 111.2297 110.5602 108.2926 107.1858 107.8764 128.2012 123.0466 108.7488 108.334 127.6003 124.0474 114.647 109.9245 109.8993 105.9968 107.8757 108.2568 110.4831 111.4408 111.0895 107.4046 108.893 107.3906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">13 13 13 5 5 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 1 1 1 4 4 4 20 20 20 5 5 12 12 21 21 5 5 9 9 21 21 4 4 14 14 22 22 4 4 4 13 13 13 22 22 22 4 4 4 23 23 23 24 24 24 6 6 15 15 6 6 11 11 8 8 25 25 26 26 9 9 9 10 10 10 6 6 18 18 6 6 6 16 16 16 3 3 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">5 5 5 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">4 6 20 2 7 1 6 20 1 6 20 1 6 20 13 14 22 13 14 22 13 14 22 10 23 24 10 23 24 10 23 24 9 12 21 9 12 21 9 12 21 11 15 11 15 11 15 16 18 16 18 16 18 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 11 25 26 11 25 26 11 25 26 10 17 10 17 3 16 3 16 9 17 9 17 9 17 31 32 33 31 32 33 15 30 15 30 34 35 36 34 35 36 12 30 12 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">30.7389 152.1315 -86.606 172.6422 -6.7657 -41.6863 -162.786 72.2926 -165.6968 73.2035 -51.7179 71.9282 -49.1714 -174.0929 36.7952 156.6396 -77.5802 160.6419 -79.5137 46.2666 -77.6311 42.2133 167.9935 -70.813 170.0265 53.2165 172.974 53.8135 -62.9965 51.6971 -67.4634 175.7266 168.6343 52.3939 -68.9231 -76.4947 167.265 45.948 49.1996 -67.0407 171.6422 58.1867 -120.2679 -178.9459 2.5995 -64.7046 116.8408 119.1488 -65.0401 -1.7023 174.1088 -117.7399 58.0712 -19.9357 160.6705 -140.776 39.8303 96.907 -82.4868 -57.6074 63.4054 -176.7648 55.3898 176.4025 -63.7677 176.2319 -62.7553 57.0744 76.7776 -47.8185 -162.0567 -163.4306 71.9733 -42.2649 -47.4451 -172.0412 73.7206 -0.5008 178.56 177.6621 -3.2771 176.5805 -2.7562 -1.9142 178.7491 -58.911 121.9181 66.4497 -112.7212 -178.8761 1.953 -9.1237 -128.3873 112.5615 170.0109 50.7473 -68.3039 0.0139 178.4986 -175.7307 2.754 -44.5658 -163.8896 76.4003 130.8225 11.4987 -108.2114 -177.6228 3.8262 1.7554 -176.7956</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 9653 LenP2D= 32060.</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= 216 RedAO= T EigKep= 6.22D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 13 out of a maximum of 216</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="102">0.00119 0.00188 0.00581 0.00672 0.00706 0.00873 0.01033 0.01053 0.01225 0.01324 0.01357 0.01475 0.02121 0.02290 0.02689 0.03213 0.03567 0.04031 0.04093 0.04172 0.04477 0.04624 0.04762 0.05100 0.05201 0.05293 0.05621 0.05723 0.05812 0.06111 0.06662 0.06767 0.06997 0.07060 0.07396 0.07474 0.07541 0.08297 0.08501 0.09717 0.11767 0.12830 0.13161 0.13934 0.15753 0.15949 0.15962 0.15991 0.16002 0.16005 0.16015 0.16018 0.16023 0.16068 0.16986 0.18908 0.19763 0.21297 0.21553 0.23240 0.24418 0.25099 0.25627 0.26044 0.26280 0.27601 0.28289 0.29217 0.29488 0.29966 0.30230 0.30406 0.30761 0.31575 0.32886 0.33024 0.33572 0.33693 0.33747 0.33899 0.33911 0.33973 0.34012 0.34040 0.34111 0.34139 0.34176 0.34194 0.34223 0.34300 0.34332 0.34400 0.34845 0.35048 0.36302 0.37878 0.39390 0.46022 0.55849 0.59958 0.92838 0.93906</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.69069225D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00032805 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="222">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="222">2.85098 2.68277 2.34291 2.40305 2.92488 2.92874 2.90195 2.10189 2.92029 2.09419 2.91231 2.90627 2.09958 2.91102 2.90573 2.10168 2.94139 2.09276 2.09424 2.59487 2.85452 2.89245 2.09934 2.08859 2.86361 2.58723 2.83715 2.08829 2.08677 2.08515 2.79611 2.06413 2.07709 2.09529 2.09569 2.09349 2.08351 2.08637 1.89623 1.78255 2.00260 1.86833 2.04114 1.87160 1.88664 1.79550 1.95462 1.85643 2.00182 1.94076 1.90756 1.90823 2.00442 1.88153 1.81075 1.95217 1.90776 1.78342 2.03655 1.90350 1.96141 1.86132 1.90741 1.96186 1.89492 1.92910 1.89035 1.91825 1.86629 2.20304 1.87304 2.20703 2.01055 1.88921 1.89742 1.91585 1.88814 1.85662 2.13790 2.14563 1.99964 1.93050 2.14366 2.20808 2.12507 1.90480 2.25319 1.93514 1.93825 1.92476 1.89139 1.88055 1.89210 2.23742 2.18620 1.85953 1.94929 2.20279 2.13079 1.96069 1.91547 1.91785 1.90752 1.90788 1.85119 1.93101 1.94440 1.93504 1.89375 1.84608 1.91057 0.46522 2.62380 -1.57648 3.08210 -0.07433 -0.66058 -2.78751 1.32027 -2.88676 1.26950 -0.90591 1.30315 -0.82378 -2.99919 0.60933 2.75589 -1.35630 2.81058 -1.32604 0.84495 -1.35196 0.79460 2.96559 -1.15880 3.03348 0.99159 3.03704 0.94613 -1.09576 0.92429 -1.16662 3.07468 2.85829 0.83190 -1.29909 -1.38709 2.86970 0.73871 0.80571 -1.22068 2.93152 1.03729 -2.09252 -3.09961 0.05377 -1.04537 2.10801 2.03650 -1.14889 -0.04510 3.05270 -2.12995 0.96784 -0.34518 2.78016 -2.54180 0.58354 1.65168 -1.50617 -0.90517 1.19872 -2.98660 1.14632 -3.03297 -0.93510 -3.07417 -0.97028 1.12759 1.31827 -0.83330 -2.84318 -2.87135 1.26026 -0.74961 -0.83818 -2.98976 1.28355 0.00551 -3.14111 3.13311 -0.01351 3.10555 -0.04521 -0.02423 3.10821 -1.06771 2.07852 1.06966 -2.06729 3.08873 -0.04822 0.02114 -2.10478 2.14921 -3.12512 1.03215 -0.99705 0.01832 3.13348 -3.07748 0.03768 -0.94400 -3.05222 1.09855 2.14658 0.03837 -2.09405 -3.13302 0.03374 0.01739 -3.09903</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="222">0.00014 0.00019 -0.00008 -0.00006 -0.00014 -0.00001 0.00006 -0.00005 -0.00006 -0.00003 0.00015 -0.00010 -0.00002 -0.00014 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00010 -0.00006 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00005 0.00001 0.00000 0.00006 -0.00009 0.00007 -0.00003 -0.00004 0.00000 -0.00006 0.00002 0.00011 -0.00002 0.00002 0.00008 0.00012 -0.00006 -0.00010 -0.00007 0.00002 -0.00007 -0.00001 0.00006 0.00001 0.00000 0.00005 -0.00004 -0.00005 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00003 0.00007 0.00006 -0.00007 -0.00003 0.00004 -0.00008 0.00002 0.00001 -0.00003 0.00011 -0.00001 -0.00010 -0.00004 -0.00005 0.00009 0.00000 0.00000 0.00006 0.00002 -0.00005 -0.00004 -0.00002 -0.00003 0.00005 -0.00009 0.00003 0.00006 0.00003 0.00005 -0.00003 -0.00003 -0.00013 0.00010 -0.00002 0.00000 0.00006 -0.00014 0.00015 -0.00005 0.00001 0.00000 -0.00007 0.00002 0.00011 -0.00012 -0.00010 -0.00017 -0.00002 0.00000 -0.00007 -0.00002 0.00000 -0.00007 0.00022 0.00026 0.00021 0.00017 0.00021 0.00016 0.00013 0.00017 0.00012 0.00007 0.00008 0.00012 0.00013 0.00015 0.00018 0.00012 0.00013 0.00017 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00006 0.00012 0.00014 0.00008 -0.00002 -0.00010 0.00004 -0.00004 -0.00012 -0.00020 0.00007 -0.00003 0.00005 -0.00005 0.00023 0.00013 -0.00017 -0.00007 -0.00013 -0.00002 -0.00017 -0.00007 0.00001 0.00004 0.00003 0.00002 0.00005 0.00005 0.00007 0.00010 0.00009 -0.00011 -0.00016 -0.00006 -0.00013 -0.00018 -0.00009 -0.00011 -0.00016 -0.00006 -0.00002 0.00008 0.00007 0.00017 0.00001 0.00001 -0.00007 -0.00007 0.00011 0.00001 0.00021 0.00011 0.00012 0.00002 -0.00098 -0.00100 -0.00114 -0.00088 -0.00090 -0.00104 -0.00005 -0.00009 0.00006 0.00002 -0.00098 -0.00079 -0.00077 -0.00109 -0.00090 -0.00088 0.00003 0.00007 0.00003 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="222">2.85112 2.68296 2.34282 2.40299 2.92474 2.92873 2.90201 2.10184 2.92023 2.09416 2.91246 2.90616 2.09956 2.91088 2.90569 2.10166 2.94137 2.09275 2.09421 2.59484 2.85441 2.89239 2.09933 2.08860 2.86359 2.58722 2.83717 2.08828 2.08675 2.08516 2.79616 2.06409 2.07709 2.09526 2.09567 2.09349 2.08353 2.08634 1.89618 1.78256 2.00261 1.86838 2.04105 1.87167 1.88662 1.79546 1.95462 1.85637 2.00184 1.94087 1.90754 1.90825 2.00450 1.88164 1.81069 1.95207 1.90769 1.78344 2.03648 1.90349 1.96147 1.86133 1.90741 1.96191 1.89488 1.92905 1.89033 1.91829 1.86631 2.20302 1.87304 2.20706 2.01061 1.88927 1.89735 1.91582 1.88818 1.85654 2.13792 2.14564 1.99961 1.93061 2.14365 2.20798 2.12504 1.90475 2.25328 1.93514 1.93825 1.92482 1.89142 1.88050 1.89206 2.23739 2.18618 1.85958 1.94920 2.20282 2.13085 1.96072 1.91552 1.91782 1.90748 1.90776 1.85129 1.93099 1.94441 1.93510 1.89361 1.84623 1.91052 0.46522 2.62380 -1.57656 3.08211 -0.07421 -0.66071 -2.78761 1.32009 -2.88678 1.26950 -0.90598 1.30313 -0.82378 -2.99926 0.60955 2.75615 -1.35610 2.81076 -1.32582 0.84511 -1.35183 0.79478 2.96571 -1.15873 3.03356 0.99171 3.03717 0.94627 -1.09558 0.92441 -1.16649 3.07485 2.85831 0.83194 -1.29911 -1.38711 2.86970 0.73865 0.80583 -1.22054 2.93160 1.03727 -2.09262 -3.09957 0.05373 -1.04549 2.10781 2.03657 -1.14892 -0.04505 3.05265 -2.12973 0.96797 -0.34535 2.78009 -2.54193 0.58351 1.65150 -1.50624 -0.90516 1.19876 -2.98657 1.14635 -3.03292 -0.93506 -3.07410 -0.97018 1.12768 1.31817 -0.83346 -2.84324 -2.87148 1.26008 -0.74971 -0.83829 -2.98992 1.28349 0.00548 -3.14103 3.13318 -0.01334 3.10555 -0.04520 -0.02430 3.10814 -1.06761 2.07853 1.06987 -2.06718 3.08885 -0.04820 0.02016 -2.10578 2.14807 -3.12600 1.03125 -0.99809 0.01827 3.13339 -3.07742 0.03770 -0.94498 -3.05300 1.09779 2.14549 0.03747 -2.09493 -3.13299 0.03381 0.01742 -3.09897</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">0.000065 0.000010 0.001878 0.000328</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.386881e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 14 14 14 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">5 13 13 15 5 7 8 19 6 20 9 12 21 13 14 22 10 23 24 11 15 11 25 26 17 16 18 27 28 29 16 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.5087 1.4197 1.2398 1.2716 1.5478 1.5498 1.5356 1.1123 1.5454 1.1082 1.5411 1.5379 1.1111 1.5404 1.5376 1.1122 1.5565 1.1074 1.1082 1.3731 1.5105 1.5306 1.1109 1.1052 1.5154 1.3691 1.5014 1.1051 1.1043 1.1034 1.4796 1.0923 1.0991 1.1088 1.109 1.1078 1.1025 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">5 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 9 9 12 4 4 4 13 13 14 4 4 4 10 10 23 6 6 11 8 8 8 11 11 25 9 9 10 6 6 16 1 1 2 7 7 7 27 27 28 3 3 9 12 12 15 11 11 11 31 31 32 12 12 12 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">13 7 8 19 8 19 19 4 6 20 6 20 20 9 12 21 12 21 21 13 14 22 14 22 22 10 23 24 23 24 24 11 15 15 11 25 26 25 26 26 10 17 17 16 18 18 2 7 7 27 28 29 28 29 29 9 16 16 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">108.6462 102.1328 114.7408 107.0471 116.9487 107.2346 108.0968 102.8749 111.9916 106.3658 114.696 111.1974 109.2954 109.3336 114.8447 107.8035 103.7483 111.851 109.3063 102.1827 116.6857 109.0625 112.3805 106.6456 109.2867 112.4065 108.5709 110.5295 108.3089 109.9076 106.9307 126.2249 107.3175 126.4538 115.1958 108.2437 108.7142 109.7701 108.1826 106.3765 122.4928 122.9356 114.5711 110.6097 122.8227 126.5138 121.7578 109.1372 129.0985 110.8752 111.0535 110.2807 108.3689 107.7476 108.4094 128.1945 125.2601 106.5432 111.686 126.2108 122.0855 112.3392 109.7482 109.8848 109.2926 109.3136 106.0652 110.6387 111.4062 110.8696 108.5041 105.7727 109.4674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">13 13 13 5 5 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 1 1 1 4 4 4 20 20 20 5 5 12 12 21 21 5 5 9 9 21 21 4 4 14 14 22 22 4 4 4 13 13 13 22 22 22 4 4 4 23 23 23 24 24 24 6 6 15 15 6 6 11 11 8 8 25 25 26 26 9 9 9 10 10 10 6 6 18 18 6 6 6 16 16 16 3 3 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">5 5 5 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">4 6 20 2 7 1 6 20 1 6 20 1 6 20 13 14 22 13 14 22 13 14 22 10 23 24 10 23 24 10 23 24 9 12 21 9 12 21 9 12 21 11 15 11 15 11 15 16 18 16 18 16 18 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 11 25 26 11 25 26 11 25 26 10 17 10 17 3 16 3 16 9 17 9 17 9 17 31 32 33 31 32 33 15 30 15 30 34 35 36 34 35 36 12 30 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">26.655 150.3324 -90.3259 176.5913 -4.2587 -37.8485 -159.7127 75.6456 -165.399 72.7368 -51.9049 74.665 -47.1992 -171.8409 34.9118 157.9009 -77.7104 161.0346 -75.9763 48.4123 -77.4617 45.5274 169.9161 -66.3941 173.8055 56.8141 174.0095 54.2091 -62.7823 52.9578 -66.8426 176.166 163.7679 47.6643 -74.4326 -79.4744 164.4219 42.325 46.164 -69.9396 167.9635 59.4322 -119.8926 -177.5946 3.0806 -59.8954 120.7798 116.6829 -65.8264 -2.584 174.9067 -122.0374 55.4534 -19.7772 159.2914 -145.6344 33.4343 94.6342 -86.2972 -51.8624 68.6816 -171.1194 65.6795 -173.7765 -53.5775 -176.1369 -55.593 64.6061 75.5315 -47.7448 -162.9022 -164.516 72.2077 -42.9497 -48.0243 -171.3007 73.5419 0.3154 -179.9726 179.514 -0.774 177.9347 -2.5902 -1.388 178.087 -61.1756 119.0903 61.2871 -118.4471 176.9712 -2.763 1.211 -120.595 123.1406 -179.0561 59.1378 -57.1265 1.0497 179.5353 -176.3265 2.1591 -54.0874 -174.8791 62.9425 122.9899 2.1982 -119.9802 -179.5088 1.9334 0.9965</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.7064"
                                 y3="1.3125"
                                 z3="-0.1145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.9850"
                                 y3="1.3764"
                                 z3="-0.3718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.8947"
                                 y3="0.2651"
                                 z3="-0.7760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.4207"
                                 y3="-0.9473"
                                 z3="0.2069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.6932"
                                 y3="0.3049"
                                 z3="-0.2649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5697"
                                 y3="0.6108"
                                 z3="0.5553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.7871"
                                 y3="-0.7489"
                                 z3="-0.4422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.7273"
                                 y3="-2.2555"
                                 z3="-0.1478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7148"
                                 y3="-0.3096"
                                 z3="0.1666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.5531"
                                 y3="-2.4716"
                                 z3="0.6649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.7469"
                                 y3="-1.6565"
                                 z3="0.2052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1431"
                                 y3="1.9908"
                                 z3="0.3206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9403"
                                 y3="0.7477"
                                 z3="-0.3085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.9048"
                                 y3="-1.5025"
                                 z3="0.2575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.8149"
                                 y3="0.5833"
                                 z3="-0.3148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.3893"
                                 y3="1.9810"
                                 z3="-0.1626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.9296"
                                 y3="-2.5149"
                                 z3="-0.1668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.4087"
                                 y3="3.2343"
                                 z3="0.6930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.5516"
                                 y3="-0.8984"
                                 z3="1.2988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.4475"
                                 y3="0.2522"
                                 z3="-1.3355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.3652"
                                 y3="0.5190"
                                 z3="1.6303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.7627"
                                 y3="-0.9954"
                                 z3="-1.5102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.4073"
                                 y3="-3.0875"
                                 z3="0.0721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.5124"
                                 y3="-2.3040"
                                 z3="-1.2225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.3743"
                                 y3="-2.2853"
                                 z3="1.7316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.7992"
                                 y3="-3.5395"
                                 z3="0.5945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9840"
                                 y3="-1.2162"
                                 z3="1.3121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.7462"
                                 y3="-2.5838"
                                 z3="0.2062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.8699"
                                 y3="-1.2816"
                                 z3="-0.2112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.0136"
                                 y3="2.8297"
                                 z3="-0.3883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.8542"
                                 y3="-1.9652"
                                 z3="-0.3366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.1442"
                                 y3="-3.2250"
                                 z3="0.6400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.7057"
                                 y3="-3.0847"
                                 z3="-1.0748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.0314"
                                 y3="3.1351"
                                 z3="1.6902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.0764"
                                 y3="4.1025"
                                 z3="0.7144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.3867"
                                 y3="3.4514"
                                 z3="-0.0250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,10,8,16,11,12,7,4,15,9,6,5,13,3,2,1/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s6;s8;s9s10;s6;s1s2s7;s7;s3s9;s12s15;s11;s12;s4;s5;s6;s7;s8;s8;s10;s10;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6676433 0.3391087 0.2369040</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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>
                     </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="216">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13231 0.85929 0.94712 0.89381 1.00045 1.20043 1.25450 0.12930 0.34977 0.43318 1.13249 0.85917 0.97768 0.83571 1.11906 1.26333 1.01159 0.25863 0.36781 0.35676 1.13242 0.85925 0.97114 0.83410 1.08040 1.33388 0.99769 0.23013 0.42060 0.33175 1.17426 0.81397 0.72657 0.55177 0.86638 0.88012 0.90921 -0.00585 0.05668 0.10973 1.17439 0.81388 0.74518 0.56676 0.82274 0.80096 0.94936 -0.02336 0.05671 0.21366 1.17421 0.81388 0.72120 0.65580 0.88220 0.88059 0.91380 0.09156 0.07083 0.24057 1.17420 0.81402 0.72430 0.58326 0.89062 0.86753 0.91796 0.06021 0.07489 0.18013 1.17424 0.81417 0.72464 0.62998 0.88213 0.89222 0.90954 0.12050 0.15261 0.18187 1.17430 0.81377 0.74412 0.42827 0.86845 0.92868 0.82423 -0.05054 -0.07091 0.14316 1.17422 0.81409 0.72170 0.66942 0.87542 0.91739 0.90434 0.07971 0.21295 0.18196 1.17445 0.81380 0.75496 0.44062 0.88405 0.93710 0.72981 -0.07425 -0.05528 0.15344 1.17446 0.81384 0.76489 0.35756 0.91744 0.90195 0.73792 -0.11419 -0.15726 0.11291 1.17455 0.81384 0.80120 0.23475 0.82571 0.91766 0.73324 0.03959 0.14665 0.15604 1.17419 0.81429 0.72597 0.69319 0.90210 0.91508 0.91565 0.18196 0.20310 0.21058 1.17453 0.81369 0.79271 0.31953 0.85820 0.92985 0.73389 0.10576 0.17347 0.16214 1.17433 0.81393 0.75012 0.57124 0.92345 0.92914 0.79807 0.13105 0.21513 0.22823 1.17414 0.81426 0.72453 0.72723 0.92122 0.91889 0.91796 0.20895 0.24587 0.20181 1.17413 0.81428 0.72510 0.72427 0.94031 0.89163 0.93131 0.21117 0.17251 0.23461 0.51850 0.22927 0.51987 0.19552 0.51396 0.21970 0.51532 0.20117 0.51849 0.25776 0.51631 0.26043 0.51396 0.25919 0.51792 0.25677 0.51320 0.26202 0.51501 0.26796 0.51097 0.23621 0.51671 0.19763 0.50799 0.18397 0.51248 0.25474 0.51031 0.25582 0.51169 0.26169 0.51417 0.25616 0.50711 0.22452</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9280 -3.8319 1.5440</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2343</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.8790 -99.0829 -103.5222</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.4751 -3.7643 1.4623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.3843 14.4118 9.9725 -11.4751 -3.7643 1.4623</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.2145 15.9679 -4.7469 -36.6881 -45.9706 23.3828 8.2182 4.3679 0.4746 3.5027</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4376.1939 -1947.6873 -264.2745 -144.2974 -68.2816 -36.2737 -6.8928 -12.2623 -3.1372 -966.1744 -677.0732 -385.8273 12.7588 3.4940 12.3643</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.692764"
                                 y3="1.36267"
                                 z3="-0.201304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.006176"
                                 y3="1.460994"
                                 z3="-0.410666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.008477"
                                 y3="0.242421"
                                 z3="-0.809914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.428963"
                                 y3="-0.978536"
                                 z3="0.200589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.650557"
                                 y3="0.273973"
                                 z3="-0.269446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.597341"
                                 y3="0.613717"
                                 z3="0.576391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.822009"
                                 y3="-0.756179"
                                 z3="-0.441232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.732862"
                                 y3="-2.315503"
                                 z3="-0.092947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.76304"
                                 y3="-0.302964"
                                 z3="0.156964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.583977"
                                 y3="-2.489504"
                                 z3="0.718474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.775641"
                                 y3="-1.675063"
                                 z3="0.209142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.153818"
                                 y3="2.031965"
                                 z3="0.366308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.974617"
                                 y3="0.774771"
                                 z3="-0.364588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.005672"
                                 y3="-1.49558"
                                 z3="0.204205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.879534"
                                 y3="0.586732"
                                 z3="-0.336623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.418648"
                                 y3="1.981016"
                                 z3="-0.155283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.966926"
                                 y3="-2.505142"
                                 z3="-0.224589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.396749"
                                 y3="3.268988"
                                 z3="0.754496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.555576"
                                 y3="-0.889445"
                                 z3="1.302037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.358344"
                                 y3="0.187685"
                                 z3="-1.334934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.329572"
                                 y3="0.478923"
                                 z3="1.646235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.770346"
                                 y3="-1.017528"
                                 z3="-1.521012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.421172"
                                 y3="-3.138949"
                                 z3="0.180173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.524249"
                                 y3="-2.415326"
                                 z3="-1.176769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.376394"
                                 y3="-2.229165"
                                 z3="1.778326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.867358"
                                 y3="-3.557756"
                                 z3="0.709744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.040311"
                                 y3="-1.308747"
                                 z3="1.292818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.929841"
                                 y3="-2.584988"
                                 z3="0.040333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.9580"
                                 y3="-1.143648"
                                 z3="-0.227932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.052004"
                                 y3="2.837518"
                                 z3="-0.396861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.794024"
                                 y3="-1.885363"
                                 z3="-0.598631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.325149"
                                 y3="-3.119467"
                                 z3="0.626098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.660111"
                                 y3="-3.222054"
                                 z3="-1.01311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.090931"
                                 y3="3.221933"
                                 z3="1.818238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.004855"
                                 y3="4.176446"
                                 z3="0.605044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.539989"
                                 y3="3.354457"
                                 z3="0.176426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,10,8,16,11,12,7,4,15,9,6,5,13,3,2,1/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s6;s8;s9s10;s6;s1s2s7;s7;s3s9;s12s15;s11;s12;s4;s5;s6;s7;s8;s8;s10;s10;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.324946 0.000000 5.842047 8.116587 0.000000 2.390053 3.600967 5.663710 0.000000 1.508675 3.562183 4.690384 1.547781 0.000000 2.531861 4.783778 3.700750 2.604305 1.545353 0.000000 2.412941 2.513771 6.912936 1.549824 2.409550 3.821535 0.000000 3.802909 5.007741 5.434825 1.535644 2.596789 3.285998 2.630082 0.000000 3.852957 6.059506 2.504852 3.263003 2.517962 1.541129 4.646065 3.215944 0.000000 4.568237 6.160430 4.639675 2.569661 3.183844 3.106501 3.993755 1.556517 2.546849 0.000000 4.628835 6.606695 3.114608 3.279437 3.148685 2.600341 4.733468 2.606531 1.373148 1.530619 0.000000 2.978786 5.249308 3.568619 3.970055 2.598170 1.537930 4.922710 4.761403 2.422163 4.570823 3.762103 0.000000 1.419661 1.239814 7.017501 2.404695 2.379309 3.697333 1.540445 3.827408 4.886607 4.948950 5.375482 4.377068 0.000000 3.699132 3.019834 8.262910 2.628075 3.822625 5.076947 1.537648 3.387014 5.890892 4.724113 5.784100 6.252215 2.557556 0.000000 4.639644 6.941385 1.271640 4.615388 3.544555 2.458196 5.858494 4.640232 1.510545 3.980708 2.575297 2.358157 5.857237 7.213500 0.000000 4.157906 6.450892 2.445160 4.867207 3.513837 2.392073 5.919332 5.328788 2.396640 4.910705 3.730037 1.369105 5.530475 7.313539 1.479638 0.000000 6.055842 8.024276 2.996087 4.672809 4.561981 3.997972 6.051246 3.706983 2.538603 2.562822 1.515359 4.921570 6.788178 7.058343 3.095137 4.520069 0.000000 2.985576 4.900223 4.965085 4.656339 3.333980 2.668787 5.290760 5.760271 3.870742 5.761648 5.161627 1.501356 4.340458 6.510395 3.814350 2.564108 6.395701 0.000000 2.711250 3.803072 6.058065 1.112274 2.154567 2.724171 2.158842 2.157888 3.559265 2.734670 3.592857 4.092804 2.749715 2.752382 4.953232 5.114468 5.039254 4.626439 0.000000 2.108645 3.972691 4.398610 2.205477 1.108196 2.178991 2.785540 2.819352 2.639463 3.503112 3.226126 2.929544 2.851514 4.301783 3.411703 3.509886 4.420588 3.798725 3.089853 0.000000 2.878237 4.898368 4.429780 2.703058 2.161594 1.111052 3.976865 3.458661 2.210002 3.120420 2.965806 2.174749 3.879253 4.977193 3.231974 3.141018 4.400030 2.929876 2.354715 3.073340 0.000000 2.927141 2.983825 6.931492 2.182829 2.779910 4.289683 1.112159 2.806324 4.886491 4.293425 4.908338 5.316056 2.142749 2.175072 5.991458 6.146718 6.067125 5.795053 3.075984 2.702761 4.677639 0.000000 4.525910 5.309503 6.472638 2.160524 3.527611 4.279473 2.833034 1.107443 4.264101 2.175356 3.516165 5.779583 4.245841 3.062822 5.713480 6.408650 4.452073 6.685533 2.517322 3.806790 4.278252 3.035578 0.000000 4.073109 5.266554 5.267240 2.186319 2.841041 3.675138 2.928052 1.108221 3.387124 2.196728 2.785360 4.997539 4.103737 3.856596 4.615619 5.388126 3.619809 6.073669 3.088110 2.613084 4.132195 2.667826 1.780279 0.000000 4.593651 6.133179 5.098995 2.704190 3.393184 3.094421 4.162440 2.177054 2.874344 1.110925 2.174226 4.555811 4.984475 4.713652 4.320648 5.063129 3.286136 5.592703 2.398793 4.009164 2.711712 4.717592 2.571585 3.094900 0.000000 5.620927 7.084808 5.159199 3.490660 4.236156 4.182329 4.773365 2.179038 3.420743 1.105234 2.149445 5.607583 5.889461 5.315502 4.724459 5.816594 2.527679 6.843092 3.652575 4.439750 4.178637 4.966077 2.386046 2.607805 1.774280 0.000000 3.857441 3.251844 8.462305 2.849762 4.054147 5.071189 2.190096 3.724665 5.998388 4.807089 5.927381 6.244819 2.867707 1.105073 7.357457 7.391732 7.268787 6.397886 2.519883 4.764586 4.734611 3.100848 3.383417 4.436900 4.537640 5.429847 0.000000 4.543887 4.071757 8.469596 2.976703 4.361574 5.569062 2.191743 3.211084 6.134340 4.565473 5.780050 6.875035 3.516304 1.104271 7.521269 7.822402 6.902315 7.314263 3.178662 4.725957 5.487173 2.497831 2.572906 3.620522 4.657348 4.940395 1.791568 0.000000 4.116322 2.779122 9.091623 3.558791 4.534913 5.881928 2.181303 4.386714 6.784341 5.781049 6.768704 6.913173 2.762754 1.103416 8.027015 8.011475 8.041028 7.007842 3.739240 4.914747 5.839833 2.544364 4.081290 4.709098 5.801653 6.375104 1.783842 1.790681 0.000000 4.972548 7.191169 2.796423 5.915934 4.505214 3.452228 6.886266 6.400875 3.439590 5.975976 4.728607 2.198738 6.369940 8.303482 2.258188 1.092289 5.346113 2.926119 6.164925 4.419510 4.141117 7.072825 7.487352 6.402360 6.128752 6.848122 8.387339 8.851037 8.946417 0.000000 6.388460 8.489791 2.148976 5.361033 4.952311 4.224317 6.713548 4.575306 2.683244 3.521953 2.184169 4.821540 7.276372 7.850588 2.648809 4.127602 1.099147 6.319791 5.763905 4.699130 4.757278 6.685423 5.419989 4.388916 4.177118 3.615815 8.080029 7.781763 8.791216 4.785071 0.000000 6.778909 8.706540 3.719054 5.231274 5.303175 4.623859 6.671722 4.198909 3.254683 2.814145 2.158966 5.596376 7.472189 7.520369 3.855038 5.239010 1.108778 7.028825 5.408453 5.324568 4.791928 6.795830 4.767263 4.308597 3.288681 2.497965 7.614016 7.298196 8.558258 6.050349 1.800783 0.000000 6.373872 8.169044 3.723167 4.819437 4.871936 4.636235 6.038314 3.630537 3.270305 2.800954 2.160873 5.637059 6.938686 6.992513 3.874614 5.278836 1.108993 7.097949 5.345371 4.565190 5.118668 5.882837 4.252965 3.289034 3.740764 2.508961 7.339872 6.703959 7.935483 6.103422 1.801193 1.771949 0.000000 3.273679 4.985499 5.579592 4.750874 3.687642 2.932819 5.423634 5.915612 4.240364 5.837216 5.422915 2.157280 4.488978 6.453076 4.400457 3.294379 6.726357 1.107829 4.458798 4.398978 2.758739 6.108234 6.740218 6.413050 5.458713 6.913450 6.153884 7.283398 6.981175 3.717848 6.755637 7.217668 7.492810 0.000000 3.980538 5.789281 5.147854 5.714971 4.328328 3.586074 6.330116 6.756646 4.565166 6.680187 5.915320 2.162865 5.324264 7.578782 4.157789 2.719710 7.012962 1.102547 5.718816 4.640263 3.900226 6.763847 7.718882 6.997462 6.542431 7.736133 7.484256 8.389703 8.034481 2.643361 6.780400 7.656015 7.752168 1.793933 0.000000 2.332120 3.993035 5.598766 4.423311 3.114548 2.994186 4.741987 5.679631 4.322159 5.975701 5.537083 2.157319 3.588160 5.961090 4.429070 3.278705 6.840626 1.104060 4.506564 3.513638 3.344424 5.193268 6.552925 5.926363 5.880704 7.074160 5.936670 6.840075 6.317853 3.674003 6.843982 7.553357 7.409868 1.763851 1.801645 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6486384 0.3274863 0.2299906</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= 211 212 213 213 213 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 9613 LenP2D= 31847.</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= 216 RedAO= T EigKep= 6.67D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 211 211 211 212 212 MxSgAt= 36 MxSgA2= 36.</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">-806.590038978858</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.551058031178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038980947680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.813393798407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262335767229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.863883469750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050489671343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.993537770375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129654300625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.998136189457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004598419082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.998909354295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000773164837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999004333748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094979453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999012663022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008329274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999377521839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000364858817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999376527756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000994083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999378203506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001675749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999378323598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999378359075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999378361911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999378362141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999378362187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.999378362189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-806.999378362</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.043585990960e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.624041230522e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.641416898892e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 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">3.65097311e-01 -1.50760236e+00 6.07456801e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001404503 0.043630459 0.006215854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025516420 0.024029966 0.001334697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071574346 -0.028075745 -0.029191084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004790671 -0.017435957 -0.013986274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024391652 -0.014276878 0.010440483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000595605 0.000019670 -0.003189742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001391080 -0.006762972 0.013079915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003021183 0.001402556 0.006597446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001271335 0.016060790 -0.005335474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003955464 -0.007556660 -0.003272416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151951 -0.019686649 0.003654566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023489332 0.023275343 0.011603110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010752817 -0.016264283 -0.009236549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009532057 -0.001672053 -0.003561862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036680380 0.018310101 0.014848274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008105715 -0.013173386 -0.003121834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006666219 0.006598975 0.002439406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001179376 0.003553128 0.000303798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000430449 0.001914008 0.005403807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004904797 -0.002606283 -0.004813856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008183608 -0.002161840 0.006686082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001466349 -0.003044534 -0.007638026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005287775 -0.004662901 0.001099165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002112276 0.000409806 -0.006527582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004530744 0.002749919 0.007315048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004600845 -0.004362007 0.000253160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000695799 0.001814226 0.005553659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001185010 -0.006886008 -0.000439918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005323008 0.000871435 -0.001741009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006005465 0.006060568 -0.002298822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003178657 0.008248704 -0.004223843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002706774 -0.007696954 0.004392371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001766664 -0.006363668 -0.005502897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007430245 -0.000051056 0.004610533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004746872 0.003469151 -0.000649400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008801268 0.000321029 -0.001100788</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071574346</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012771840</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">-807.020666271131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020682003160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015732029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020681014334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000988826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020682100017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001085683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020682124004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020682126851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020682127152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020682127190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020682127212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-807.020682127</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">8.030557994732e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.579409547776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.619929779910e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.810788 -18.769061 -18.740812 -10.033457 -9.981370 -9.978512 -9.940600 -9.940562 -9.939208 -9.937996 -9.935778 -9.925220 -9.921142 -9.920027 -9.906331 -9.906197 -9.896709 -9.889513 -1.011224 -0.947600 -0.932296 -0.804413 -0.775869 -0.747814 -0.709450 -0.696255 -0.668434 -0.641719 -0.621219 -0.598826 -0.588227 -0.550479 -0.531892 -0.511701 -0.492031 -0.476570 -0.455850 -0.439324 -0.431462 -0.424868 -0.417386 -0.398185 -0.390153 -0.386657 -0.380419 -0.378144 -0.375129 -0.368910 -0.361068 -0.357189 -0.351409 -0.341368 -0.340198 -0.337425 -0.335796 -0.325393 -0.320164 -0.317043 -0.310634 -0.303674 -0.291176 -0.261655 -0.236675 -0.234290 -0.224301 -0.191493 -0.097289 -0.055981 -0.038881 0.027143 0.050475 0.061762 0.071839 0.075561 0.087891 0.093887 0.095272 0.104281 0.108429 0.115995 0.121204 0.124644 0.129968 0.135852 0.141164 0.146636 0.148558 0.149571 0.160321 0.164177 0.168614 0.173845 0.177592 0.179931 0.184148 0.192602 0.197762 0.198793 0.214165 0.221181 0.225428 0.235606 0.240975 0.247252 0.258313 0.263071 0.264370 0.273123 0.275704 0.283348 0.291882 0.300803 0.305794 0.312308 0.321640 0.332203 0.340114 0.344634 0.362166 0.363973 0.374476 0.376393 0.380938 0.386076 0.394546 0.406381 0.411343 0.419895 0.428256 0.438050 0.439497 0.456255 0.466937 0.471238 0.475067 0.485415 0.487982 0.506674 0.514195 0.525049 0.529787 0.545190 0.557133 0.563804 0.585476 0.599246 0.620006 0.640238 0.664476 0.705859 0.726124 0.729851 0.755839 0.765502 0.783148 0.796842 0.803300 0.828554 0.836489 0.847636 0.879689 0.882970 0.889834 0.906537 0.917494 0.932715 0.954712 0.965819 0.967753 0.986648 0.996637 1.022654 1.035316 1.054807 1.066198 1.078861 1.085706 1.092467 1.098836 1.114671 1.145759 1.153789 1.168508 1.177247 1.193331 1.217109 1.258172 1.279449 1.304512 1.312077 1.337229 1.353393 1.418496 1.465967 1.504677 1.672897 1.706358 1.803155 22.333244 22.423643 22.470934 22.501243 22.566458 22.579594 22.588109 22.627986 22.634476 22.645935 22.657869 22.682621 22.699726 22.736360 22.782122 41.515233 41.558112 41.566864</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.115264 29.116773 29.117221 15.956235 15.958131 15.955532 15.955860 15.956468 15.956048 15.955710 15.956330 15.957548 15.956479 15.953444 15.952790 15.956682 15.955161 15.954906 2.459417 2.715756 2.617014 1.496426 1.451535 1.490696 1.565269 1.521896 1.472025 1.462325 1.558071 1.520475 1.624717 1.289104 1.527286 1.677843 1.366708 1.302498 1.221628 1.212910 1.375341 1.271018 1.244830 1.377098 1.458068 1.386419 1.210560 1.801402 1.351513 1.182277 1.203920 1.269464 1.286313 1.431202 1.658778 1.382598 1.343396 1.576079 1.455741 1.511301 1.305410 1.629020 1.700072 2.296338 1.953699 1.452856 1.827014 2.345991 1.749975 2.227816 1.487698 2.124061 1.625678 1.175770 1.318003 1.238149 1.164870 1.352607 1.279051 1.276401 1.118785 1.212247 1.514858 1.146110 1.626180 1.349610 1.248723 1.364214 1.209984 1.389995 1.121207 1.022279 1.227664 1.133901 1.389568 1.303228 1.308484 1.380603 1.617201 1.599603 1.429071 1.593082 1.470799 1.726797 1.475574 1.753754 1.819658 1.587413 1.498463 1.839166 1.685850 1.533633 1.517981 1.502854 1.774769 1.543222 1.428866 2.005602 1.734033 1.705237 2.203907 2.161106 1.977300 1.889631 2.202235 1.915704 1.737571 1.929490 1.909252 1.471251 1.924389 2.362998 2.678963 1.958707 1.993827 2.223286 2.183459 2.243494 2.253517 2.282211 2.488597 2.408742 2.055481 2.663655 2.455127 2.074382 2.288461 1.984697 2.154111 1.942917 2.162525 2.184976 2.341716 2.288224 2.243733 2.518966 2.429529 2.444090 2.475918 2.640967 2.687077 2.669733 2.903914 2.826899 2.779234 2.937549 2.964966 2.964201 2.929104 2.834655 2.934397 2.915311 3.039082 2.862537 2.905869 2.643753 2.827800 2.750010 2.797082 2.868161 2.772320 2.757196 2.886114 2.820340 2.737404 2.748077 2.806987 2.832504 2.694174 2.708462 2.833630 2.896865 2.815150 2.968316 3.048899 3.138870 3.156227 5.029117 5.166066 5.292781 57.415475 57.407248 57.408945 57.414697 57.409013 57.406242 57.404767 57.392355 57.382273 57.389372 57.388336 57.387502 57.396794 57.388527 57.406570 105.847505 105.839969 105.843354</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.030557994732D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4011.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 12:44:43 2017</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.200157 -0.182228 -0.191364 -0.082839 -0.120278 -0.444642 -0.287122 -0.481896 0.196448 -0.551189 0.241303 0.490476 0.156765 -0.736104 -0.063779 -0.534688 -0.854858 -0.819335 0.252225 0.284607 0.266339 0.283508 0.223757 0.223254 0.226850 0.225303 0.224780 0.217024 0.252820 0.285656 0.308039 0.232781 0.233871 0.226628 0.229675 0.268370</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="61">-9.97851 -9.94060 -9.94056 -9.93921 -9.93800 -9.93578 -9.92522 -9.92114 -9.92003 -9.90633 -9.90620 -9.89671 -9.88951 -1.01122 -0.94760 -0.93230 -0.80441 -0.77587 -0.74781 -0.70945 -0.69625 -0.66843 -0.64172 -0.62122 -0.59883 -0.58823 -0.55048 -0.53189 -0.51170 -0.49203 -0.47657 -0.45585 -0.43932 -0.43146 -0.42487 -0.41739 -0.39818 -0.39015 -0.38666 -0.38042 -0.37814 -0.37513 -0.36891 -0.36107 -0.35719 -0.35141 -0.34137 -0.34020 -0.33743 -0.33580 -0.32539 -0.32016 -0.31704 -0.31063 -0.30367 -0.29118 -0.26166 -0.23667 -0.23429 -0.22430 -0.19149</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.09729 -0.05598 -0.03888 0.02714 0.05047 0.06176 0.07184 0.07556 0.08789 0.09389 0.09527 0.10428 0.10843 0.11600 0.12120 0.12464 0.12997 0.13585 0.14116 0.14664 0.14856 0.14957 0.16032 0.16418 0.16861 0.17384 0.17759 0.17993 0.18415 0.19260 0.19776 0.19879 0.21416 0.22118 0.22543 0.23561 0.24098 0.24725 0.25831 0.26307 0.26437 0.27312 0.27570 0.28335 0.29188 0.30080 0.30579 0.31231 0.32164 0.33220 0.34011 0.34463 0.36217 0.36397 0.37448 0.37639 0.38094 0.38608 0.39455 0.40638 0.41134 0.41990 0.42826 0.43805 0.43950 0.45625 0.46694 0.47124 0.47507 0.48542 0.48798 0.50667 0.51419 0.52505 0.52979 0.54519 0.55713 0.56380 0.58548 0.59925 0.62001 0.64024 0.66448 0.70586 0.72612 0.72985 0.75584 0.76550 0.78315 0.79684 0.80330 0.82855 0.83649 0.84764 0.87969 0.88297 0.88983 0.90654 0.91749 0.93271 0.95471 0.96582 0.96775 0.98665 0.99664 1.02265 1.03532 1.05481 1.06620 1.07886 1.08571 1.09247 1.09884 1.11467 1.14576 1.15379 1.16851 1.17725 1.19333 1.21711 1.25817 1.27945 1.30451 1.31208 1.33723 1.35339 1.41850 1.46597 1.50468 1.67290 1.70636 1.80316 22.33324 22.42364 22.47093 22.50124 22.56646 22.57959 22.58811 22.62799 22.63448 22.64594 22.65787 22.68262 22.69973 22.73636 22.78212 41.51523 41.55811 41.56686</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="216">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="216">-18.81079 -18.76906 -18.74081 -10.03346 -9.98137 -9.97851 -9.94060 -9.94056 -9.93921 -9.93800 -9.93578 -9.92522 -9.92114 -9.92003 -9.90633 -9.90620 -9.89671 -9.88951 -1.01122 -0.94760 -0.93230 -0.80441 -0.77587 -0.74781 -0.70945 -0.69625 -0.66843 -0.64172 -0.62122 -0.59883 -0.58823 -0.55048 -0.53189 -0.51170 -0.49203 -0.47657 -0.45585 -0.43932 -0.43146 -0.42487 -0.41739 -0.39818 -0.39015 -0.38666 -0.38042 -0.37814 -0.37513 -0.36891 -0.36107 -0.35719 -0.35141 -0.34137 -0.34020 -0.33743 -0.33580 -0.32539 -0.32016 -0.31704 -0.31063 -0.30367 -0.29118 -0.26166 -0.23667 -0.23429 -0.22430 -0.19149 -0.09729 -0.05598 -0.03888 0.02714 0.05047 0.06176 0.07184 0.07556 0.08789 0.09389 0.09527 0.10428 0.10843 0.11600 0.12120 0.12464 0.12997 0.13585 0.14116 0.14664 0.14856 0.14957 0.16032 0.16418 0.16861 0.17384 0.17759 0.17993 0.18415 0.19260 0.19776 0.19879 0.21416 0.22118 0.22543 0.23561 0.24098 0.24725 0.25831 0.26307 0.26437 0.27312 0.27570 0.28335 0.29188 0.30080 0.30579 0.31231 0.32164 0.33220 0.34011 0.34463 0.36217 0.36397 0.37448 0.37639 0.38094 0.38608 0.39455 0.40638 0.41134 0.41990 0.42826 0.43805 0.43950 0.45625 0.46694 0.47124 0.47507 0.48542 0.48798 0.50667 0.51419 0.52505 0.52979 0.54519 0.55713 0.56380 0.58548 0.59925 0.62001 0.64024 0.66448 0.70586 0.72612 0.72985 0.75584 0.76550 0.78315 0.79684 0.80330 0.82855 0.83649 0.84764 0.87969 0.88297 0.88983 0.90654 0.91749 0.93271 0.95471 0.96582 0.96775 0.98665 0.99664 1.02265 1.03532 1.05481 1.06620 1.07886 1.08571 1.09247 1.09884 1.11467 1.14576 1.15379 1.16851 1.17725 1.19333 1.21711 1.25817 1.27945 1.30451 1.31208 1.33723 1.35339 1.41850 1.46597 1.50468 1.67290 1.70636 1.80316 22.33324 22.42364 22.47093 22.50124 22.56646 22.57959 22.58811 22.62799 22.63448 22.64594 22.65787 22.68262 22.69973 22.73636 22.78212 41.51523 41.55811 41.56686</array>
                        <matrix cols="216"
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                           <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  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">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>
                        </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13246 0.85917 0.95486 0.91567 0.98160 1.16041 1.25294 0.17211 0.36554 0.45059 1.13254 0.85912 0.98097 0.84447 1.12287 1.23992 1.01130 0.27789 0.36024 0.36261 1.13253 0.85916 0.97510 0.86192 1.05066 1.32087 0.99604 0.25432 0.43172 0.34989 1.17432 0.81401 0.72549 0.56658 0.85320 0.86964 0.90438 -0.00174 0.04729 0.11073 1.17451 0.81385 0.74487 0.59122 0.80667 0.77433 0.94351 -0.01291 0.05866 0.20897 1.17427 0.81391 0.71880 0.68591 0.87261 0.87112 0.90550 0.07589 0.07611 0.23075 1.17429 0.81404 0.72195 0.60961 0.87942 0.84808 0.91070 0.05526 0.07667 0.16558 1.17429 0.81419 0.72336 0.64713 0.87125 0.88208 0.90668 0.11476 0.14338 0.18447 1.17437 0.81381 0.74351 0.46607 0.85517 0.91697 0.81686 -0.04027 -0.08237 0.15069 1.17427 0.81412 0.72059 0.68631 0.86437 0.91421 0.89514 0.07762 0.20876 0.17745 1.17451 0.81383 0.75621 0.45428 0.87374 0.92625 0.72554 -0.06272 -0.05791 0.14445 1.17453 0.81389 0.76556 0.38973 0.89929 0.89202 0.73108 -0.09496 -0.14900 0.11421 1.17468 0.81386 0.80259 0.27224 0.80594 0.90301 0.71376 0.03703 0.13540 0.16682 1.17422 0.81432 0.72443 0.70592 0.88919 0.91127 0.91402 0.17373 0.20360 0.21140 1.17462 0.81376 0.78951 0.35087 0.84084 0.91903 0.71883 0.09538 0.15421 0.16963 1.17439 0.81398 0.75076 0.57985 0.90665 0.91894 0.79294 0.12384 0.20219 0.23477 1.17417 0.81426 0.72209 0.74687 0.91092 0.91893 0.91075 0.19216 0.24537 0.20939 1.17416 0.81430 0.72251 0.74266 0.93928 0.88488 0.92352 0.22421 0.16991 0.22611 0.51380 0.26035 0.51492 0.21750 0.50885 0.24295 0.50863 0.22861 0.51330 0.26420 0.51156 0.27251 0.50888 0.27558 0.51414 0.26415 0.50928 0.27011 0.51053 0.27368 0.50671 0.24066 0.51104 0.21582 0.50089 0.18739 0.50600 0.26207 0.50596 0.27019 0.50512 0.26903 0.51026 0.26097 0.50015 0.21404</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.245360 -0.191922 -0.232215 -0.063900 -0.103694 -0.424875 -0.255590 -0.461595 0.185173 -0.532844 0.251833 0.463655 0.174673 -0.722110 -0.026657 -0.498315 -0.844908 -0.821537 0.225856 0.267578 0.248200 0.262759 0.222502 0.215922 0.215538 0.221714 0.220614 0.215797 0.252637 0.273142 0.311713 0.231935 0.223846 0.225847 0.228779 0.285807</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.72565476e-01 -1.58484257e+00 7.10412667e-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">1.4553 -4.0283 1.8057</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6482</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.7771 -99.0230 -104.4561</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.9974 -3.6342 2.0957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.6917 15.0624 9.6293 -11.9974 -3.6342 2.0957</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.1871 13.8700 -1.9239 -35.8582 -48.6254 24.9326 9.8043 3.7860 3.2410 5.1309</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4537.5706 -1980.1808 -280.8296 -157.2705 -70.0293 -44.7262 -4.9372 -8.3893 -4.9559 -999.8229 -706.9506 -397.5787 12.4446 7.2225 9.7728</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">-807.0206821</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.547E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.38E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-18.3576878,11.1985241,7.1591637,-8.9198,-2.7019055,1.5580792</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5725655 -1.5848426 0.7104127</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="1.69276389"
                        y3="1.36267006"
                        z3="-0.20130419">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000037349 0.000053359 0.000010302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000055732 -0.000016084 0.000002316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000057599 0.000006538 0.000023649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007490 0.000053672 0.000021052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023373 -0.000060776 0.000007783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000064479 0.000040539 -0.000008852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000014779 0.000028472 -0.000013856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006880 -0.000024302 -0.000005506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000042829 -0.000030331 -0.000018938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001469 0.000014193 -0.000009039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004559 0.000011245 0.000007336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000018846 -0.000067288 -0.000001036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000106382 -0.000022102 -0.000002682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000022213 0.000004838 -0.000003692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000040155 -0.000057055 -0.000015083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008455 0.000052673 0.000001200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027215 -0.000021579 0.000003464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018998 -0.000014880 0.000005119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001458 -0.000002267 -0.000013050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000148 0.000009631 0.000006051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018397 0.000000870 -0.000000740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001938 0.000006343 0.000005623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005327 0.000008235 -0.000000349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009690 0.000005323 0.000002814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003598 -0.000007850 -0.000003840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000011574 -0.000007251 0.000000858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003296 0.000008556 0.000000032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009250 0.000014377 -0.000003459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007585 0.000009613 0.000004981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001734 -0.000012320 0.000006158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003953 -0.000013249 -0.000000643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001104 -0.000000478 -0.000005576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002201 0.000011219 -0.000007279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000022289 0.000004501 0.000001119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000009986 0.000006347 0.000003819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000018979 0.000007268 -0.000000056</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.00617612"
                        y3="1.46099423"
                        z3="-0.41066575"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.00847747"
                        y3="0.24242142"
                        z3="-0.80991361"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.42896314"
                        y3="-0.97853571"
                        z3="0.20058946"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.65055655"
                        y3="0.27397255"
                        z3="-0.26944607"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59734115"
                        y3="0.61371683"
                        z3="0.57639111"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.82200928"
                        y3="-0.75617916"
                        z3="-0.44123168"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73286166"
                        y3="-2.31550346"
                        z3="-0.09294677"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.76304042"
                        y3="-0.30296431"
                        z3="0.15696362"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.58397725"
                        y3="-2.48950423"
                        z3="0.71847373"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.77564065"
                        y3="-1.67506297"
                        z3="0.20914154"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15381813"
                        y3="2.0319649"
                        z3="0.36630791"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.97461744"
                        y3="0.77477062"
                        z3="-0.36458839"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.00567232"
                        y3="-1.49558031"
                        z3="0.20420468"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.87953395"
                        y3="0.58673192"
                        z3="-0.33662316"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.41864818"
                        y3="1.98101599"
                        z3="-0.15528315"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.96692587"
                        y3="-2.50514169"
                        z3="-0.22458881"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3967485"
                        y3="3.26898801"
                        z3="0.75449641"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.55557591"
                        y3="-0.88944518"
                        z3="1.30203658"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.35834361"
                        y3="0.18768474"
                        z3="-1.33493432"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.3295716"
                        y3="0.47892287"
                        z3="1.64623491"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.77034642"
                        y3="-1.01752762"
                        z3="-1.52101195"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.42117232"
                        y3="-3.13894949"
                        z3="0.18017291"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.52424879"
                        y3="-2.41532605"
                        z3="-1.17676917"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.37639409"
                        y3="-2.22916487"
                        z3="1.77832635"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.86735813"
                        y3="-3.557756"
                        z3="0.70974376"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.04031148"
                        y3="-1.30874683"
                        z3="1.2928184"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.92984074"
                        y3="-2.58498822"
                        z3="0.04033341"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.95799984"
                        y3="-1.14364801"
                        z3="-0.22793231"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.05200374"
                        y3="2.83751788"
                        z3="-0.39686072"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.79402374"
                        y3="-1.8853627"
                        z3="-0.59863081"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.32514924"
                        y3="-3.11946713"
                        z3="0.62609821"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.66011139"
                        y3="-3.22205434"
                        z3="-1.01311023"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.09093055"
                        y3="3.22193317"
                        z3="1.8182383"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.00485492"
                        y3="4.17644621"
                        z3="0.60504376"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.53998946"
                        y3="3.35445689"
                        z3="0.17642606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,10,8,16,11,12,7,4,15,9,6,5,13,3,2,1/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s6;s8;s9s10;s6;s1s2s7;s7;s3s9;s12s15;s11;s12;s4;s5;s6;s7;s8;s8;s10;s10;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/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">000167683</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-2017</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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H18O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.69276"
                        y3="1.36267"
                        z3="-0.2013"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.00618"
                        y3="1.46099"
                        z3="-0.41067"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.00848"
                        y3="0.24242"
                        z3="-0.80991"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.42896"
                        y3="-0.97854"
                        z3="0.20059"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.65056"
                        y3="0.27397"
                        z3="-0.26945"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59734"
                        y3="0.61372"
                        z3="0.57639"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.82201"
                        y3="-0.75618"
                        z3="-0.44123"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73286"
                        y3="-2.3155"
                        z3="-0.09295"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.76304"
                        y3="-0.30296"
                        z3="0.15696"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.58398"
                        y3="-2.4895"
                        z3="0.71847"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.77564"
                        y3="-1.67506"
                        z3="0.20914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15382"
                        y3="2.03197"
                        z3="0.36631"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.97462"
                        y3="0.77477"
                        z3="-0.36459"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.00567"
                        y3="-1.49558"
                        z3="0.20421"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.87953"
                        y3="0.58673"
                        z3="-0.33662"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.41865"
                        y3="1.98102"
                        z3="-0.15528"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.96693"
                        y3="-2.50514"
                        z3="-0.22459"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.39675"
                        y3="3.26899"
                        z3="0.7545"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.55558"
                        y3="-0.88945"
                        z3="1.30204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.35834"
                        y3="0.18769"
                        z3="-1.33493"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.32957"
                        y3="0.47892"
                        z3="1.64624"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.77035"
                        y3="-1.01753"
                        z3="-1.52101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.42117"
                        y3="-3.13895"
                        z3="0.18017"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.52425"
                        y3="-2.41533"
                        z3="-1.17677"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.37639"
                        y3="-2.22917"
                        z3="1.77833"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.86736"
                        y3="-3.55776"
                        z3="0.70974"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.04031"
                        y3="-1.30875"
                        z3="1.29282"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.92984"
                        y3="-2.58499"
                        z3="0.04033"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.9580"
                        y3="-1.14365"
                        z3="-0.22793"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.0520"
                        y3="2.83752"
                        z3="-0.39686"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.79402"
                        y3="-1.88536"
                        z3="-0.59863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.32515"
                        y3="-3.11947"
                        z3="0.6261"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.66011"
                        y3="-3.22205"
                        z3="-1.01311"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.09093"
                        y3="3.22193"
                        z3="1.81824"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.00486"
                        y3="4.17645"
                        z3="0.60504"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.53999"
                        y3="3.35446"
                        z3="0.17643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C 15 H 18 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,10,8,16,11,12,7,4,15,9,6,5,13,3,2,1/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s6;s8;s9s10;s6;s1s2s7;s7;s3s9;s12s15;s11;s12;s4;s5;s6;s7;s8;s8;s10;s10;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/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-3457.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=000167683-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">000167683</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000098 0.000029 0.010794 0.002642</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">-4.505292e-07</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">1349.4033425986</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.692764"
                                 y3="1.36267"
                                 z3="-0.201304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.006176"
                                 y3="1.460994"
                                 z3="-0.410666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.008477"
                                 y3="0.242421"
                                 z3="-0.809914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.428963"
                                 y3="-0.978536"
                                 z3="0.200589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.650557"
                                 y3="0.273973"
                                 z3="-0.269446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.597341"
                                 y3="0.613717"
                                 z3="0.576391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.822009"
                                 y3="-0.756179"
                                 z3="-0.441232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.732862"
                                 y3="-2.315503"
                                 z3="-0.092947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.76304"
                                 y3="-0.302964"
                                 z3="0.156964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.583977"
                                 y3="-2.489504"
                                 z3="0.718474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.775641"
                                 y3="-1.675063"
                                 z3="0.209142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.153818"
                                 y3="2.031965"
                                 z3="0.366308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.974617"
                                 y3="0.774771"
                                 z3="-0.364588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.005672"
                                 y3="-1.49558"
                                 z3="0.204205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.879534"
                                 y3="0.586732"
                                 z3="-0.336623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.418648"
                                 y3="1.981016"
                                 z3="-0.155283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.966926"
                                 y3="-2.505142"
                                 z3="-0.224589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.396749"
                                 y3="3.268988"
                                 z3="0.754496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.555576"
                                 y3="-0.889445"
                                 z3="1.302037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.358344"
                                 y3="0.187685"
                                 z3="-1.334934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.329572"
                                 y3="0.478923"
                                 z3="1.646235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.770346"
                                 y3="-1.017528"
                                 z3="-1.521012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.421172"
                                 y3="-3.138949"
                                 z3="0.180173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.524249"
                                 y3="-2.415326"
                                 z3="-1.176769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.376394"
                                 y3="-2.229165"
                                 z3="1.778326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.867358"
                                 y3="-3.557756"
                                 z3="0.709744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.040311"
                                 y3="-1.308747"
                                 z3="1.292818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.929841"
                                 y3="-2.584988"
                                 z3="0.040333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.9580"
                                 y3="-1.143648"
                                 z3="-0.227932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.052004"
                                 y3="2.837518"
                                 z3="-0.396861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.794024"
                                 y3="-1.885363"
                                 z3="-0.598631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.325149"
                                 y3="-3.119467"
                                 z3="0.626098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.660111"
                                 y3="-3.222054"
                                 z3="-1.01311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.090931"
                                 y3="3.221933"
                                 z3="1.818238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.004855"
                                 y3="4.176446"
                                 z3="0.605044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.539989"
                                 y3="3.354457"
                                 z3="0.176426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,10,8,16,11,12,7,4,15,9,6,5,13,3,2,1/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s6;s8;s9s10;s6;s1s2s7;s7;s3s9;s12s15;s11;s12;s4;s5;s6;s7;s8;s8;s10;s10;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.324946 0.000000 5.842047 8.116587 0.000000 2.390053 3.600967 5.663710 0.000000 1.508675 3.562182 4.690384 1.547782 0.000000 2.531861 4.783778 3.700750 2.604305 1.545353 0.000000 2.412940 2.513770 6.912935 1.549824 2.409549 3.821535 0.000000 3.802908 5.007740 5.434824 1.535643 2.596789 3.285998 2.630082 0.000000 3.852957 6.059505 2.504852 3.263002 2.517962 1.541129 4.646065 3.215944 0.000000 4.568237 6.160430 4.639675 2.569661 3.183844 3.106501 3.993754 1.556517 2.546849 0.000000 4.628836 6.606695 3.114607 3.279437 3.148686 2.600342 4.733468 2.606532 1.373149 1.530620 0.000000 2.978786 5.249308 3.568619 3.970055 2.598170 1.537930 4.922709 4.761403 2.422162 4.570823 3.762103 0.000000 1.419660 1.239814 7.017501 2.404695 2.379308 3.697332 1.540445 3.827407 4.886606 4.948950 5.375482 4.377068 0.000000 3.699132 3.019834 8.262909 2.628075 3.822625 5.076946 1.537648 3.387013 5.890892 4.724112 5.784100 6.252215 2.557556 0.000000 4.639644 6.941384 1.271639 4.615388 3.544555 2.458196 5.858493 4.640232 1.510545 3.980708 2.575297 2.358157 5.857237 7.213500 0.000000 4.157906 6.450892 2.445161 4.867207 3.513837 2.392073 5.919332 5.328788 2.396640 4.910704 3.730037 1.369105 5.530474 7.313538 1.479638 0.000000 6.055842 8.024276 2.996087 4.672809 4.561982 3.997972 6.051246 3.706983 2.538604 2.562822 1.515359 4.921571 6.788178 7.058343 3.095137 4.520069 0.000000 2.985576 4.900224 4.965085 4.656339 3.333980 2.668787 5.290760 5.760271 3.870741 5.761648 5.161627 1.501356 4.340458 6.510395 3.814349 2.564107 6.395701 0.000000 2.711250 3.803072 6.058064 1.112275 2.154567 2.724171 2.158842 2.157888 3.559265 2.734670 3.592857 4.092804 2.749715 2.752382 4.953232 5.114468 5.039255 4.626439 0.000000 2.108645 3.972690 4.398610 2.205477 1.108196 2.178991 2.785539 2.819352 2.639463 3.503112 3.226127 2.929544 2.851513 4.301782 3.411703 3.509886 4.420589 3.798725 3.089853 0.000000 2.878238 4.898369 4.429779 2.703058 2.161595 1.111052 3.976865 3.458661 2.210001 3.120420 2.965806 2.174749 3.879253 4.977193 3.231974 3.141017 4.400030 2.929876 2.354716 3.073340 0.000000 2.927141 2.983826 6.931491 2.182828 2.779910 4.289682 1.112159 2.806323 4.886491 4.293424 4.908338 5.316056 2.142750 2.175072 5.991458 6.146718 6.067124 5.795054 3.075984 2.702761 4.677639 0.000000 4.525910 5.309502 6.472637 2.160524 3.527611 4.279473 2.833034 1.107442 4.264101 2.175355 3.516165 5.779582 4.245840 3.062822 5.713480 6.408650 4.452072 6.685532 2.517322 3.806790 4.278252 3.035577 0.000000 4.073109 5.266554 5.267239 2.186318 2.841042 3.675137 2.928051 1.108221 3.387124 2.196728 2.785360 4.997539 4.103737 3.856595 4.615619 5.388126 3.619809 6.073668 3.088111 2.613084 4.132195 2.667826 1.780279 0.000000 4.593651 6.133179 5.098995 2.704189 3.393184 3.094421 4.162440 2.177054 2.874344 1.110925 2.174226 4.555811 4.984475 4.713651 4.320648 5.063128 3.286136 5.592703 2.398793 4.009163 2.711712 4.717591 2.571584 3.094899 0.000000 5.620927 7.084808 5.159199 3.490660 4.236157 4.182329 4.773364 2.179039 3.420743 1.105235 2.149445 5.607583 5.889461 5.315502 4.724459 5.816594 2.527679 6.843092 3.652575 4.439750 4.178637 4.966077 2.386046 2.607805 1.774279 0.000000 3.857440 3.251844 8.462304 2.849762 4.054146 5.071188 2.190096 3.724664 5.998387 4.807088 5.927380 6.244818 2.867707 1.105072 7.357457 7.391731 7.268786 6.397886 2.519882 4.764585 4.734611 3.100848 3.383417 4.436899 4.537639 5.429846 0.000000 4.543887 4.071756 8.469596 2.976703 4.361574 5.569062 2.191743 3.211084 6.134340 4.565473 5.780051 6.875035 3.516304 1.104271 7.521269 7.822402 6.902315 7.314263 3.178663 4.725957 5.487173 2.497831 2.572907 3.620522 4.657348 4.940395 1.791567 0.000000 4.116322 2.779122 9.091623 3.558791 4.534913 5.881928 2.181304 4.386714 6.784340 5.781048 6.768704 6.913173 2.762755 1.103416 8.027015 8.011475 8.041028 7.007843 3.739240 4.914747 5.839834 2.544365 4.081290 4.709098 5.801653 6.375104 1.783842 1.790681 0.000000 4.972549 7.191169 2.796423 5.915934 4.505214 3.452228 6.886266 6.400875 3.439590 5.975976 4.728608 2.198739 6.369939 8.303482 2.258188 1.092289 5.346114 2.926118 6.164925 4.419510 4.141117 7.072825 7.487351 6.402360 6.128752 6.848123 8.387339 8.851038 8.946417 0.000000 6.388461 8.489791 2.148975 5.361034 4.952312 4.224318 6.713548 4.575307 2.683245 3.521953 2.184169 4.821541 7.276372 7.850588 2.648810 4.127603 1.099147 6.319791 5.763906 4.699131 4.757279 6.685423 5.419989 4.388916 4.177119 3.615815 8.080029 7.781763 8.791216 4.785072 0.000000 6.778908 8.706539 3.719053 5.231274 5.303176 4.623859 6.671722 4.198909 3.254683 2.814145 2.158965 5.596376 7.472188 7.520368 3.855038 5.239010 1.108777 7.028824 5.408453 5.324568 4.791928 6.795829 4.767262 4.308597 3.288681 2.497965 7.614015 7.298196 8.558258 6.050349 1.800782 0.000000 6.373872 8.169043 3.723166 4.819436 4.871936 4.636235 6.038313 3.630537 3.270305 2.800954 2.160872 5.637058 6.938685 6.992513 3.874614 5.278836 1.108992 7.097948 5.345371 4.565190 5.118668 5.882836 4.252964 3.289034 3.740763 2.508961 7.339871 6.703959 7.935483 6.103422 1.801192 1.771949 0.000000 3.273679 4.985499 5.579592 4.750874 3.687641 2.932819 5.423633 5.915612 4.240363 5.837216 5.422915 2.157279 4.488977 6.453076 4.400456 3.294378 6.726357 1.107829 4.458798 4.398977 2.758739 6.108234 6.740218 6.413049 5.458713 6.913449 6.153884 7.283398 6.981176 3.717848 6.755637 7.217667 7.492809 0.000000 3.980538 5.789281 5.147854 5.714971 4.328327 3.586074 6.330116 6.756645 4.565165 6.680187 5.915320 2.162865 5.324263 7.578782 4.157788 2.719710 7.012962 1.102547 5.718816 4.640263 3.900226 6.763847 7.718881 6.997462 6.542431 7.736133 7.484255 8.389703 8.034481 2.643362 6.780400 7.656014 7.752167 1.793932 0.000000 2.332120 3.993035 5.598766 4.423312 3.114548 2.994186 4.741987 5.679631 4.322158 5.975700 5.537083 2.157318 3.588160 5.961090 4.429070 3.278705 6.840626 1.104060 4.506564 3.513638 3.344424 5.193269 6.552924 5.926363 5.880704 7.074160 5.936671 6.840075 6.317854 3.674003 6.843982 7.553356 7.409867 1.763851 1.801644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H18O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.657882"
                                 y3="1.384425"
                                 z3="-0.224793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.971309"
                                 y3="1.454071"
                                 z3="-0.445198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.058498"
                                 y3="0.324013"
                                 z3="-0.797542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.36905"
                                 y3="-0.94957"
                                 z3="0.201115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.602964"
                                 y3="0.307186"
                                 z3="-0.277741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.637158"
                                 y3="0.669482"
                                 z3="0.570171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.761668"
                                 y3="-0.749516"
                                 z3="-0.448921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.656356"
                                 y3="-2.281227"
                                 z3="-0.076297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.815159"
                                 y3="-0.237755"
                                 z3="0.164815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.658748"
                                 y3="-2.432159"
                                 z3="0.742524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.843261"
                                 y3="-1.609046"
                                 z3="0.230459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.178269"
                                 y3="2.091932"
                                 z3="0.348663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.932165"
                                 y3="0.780249"
                                 z3="-0.387913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.93965"
                                 y3="-1.496182"
                                 z3="0.198543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.923574"
                                 y3="0.659892"
                                 z3="-0.332569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.445921"
                                 y3="2.050476"
                                 z3="-0.166881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.045916"
                                 y3="-2.429536"
                                 z3="-0.189935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.405333"
                                 y3="3.323874"
                                 z3="0.721433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.501604"
                                 y3="-0.851235"
                                 z3="1.301077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.305015"
                                 y3="0.213909"
                                 z3="-1.341049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.366168"
                                 y3="0.542025"
                                 z3="1.640103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.70218"
                                 y3="-1.020742"
                                 z3="-1.525859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.336392"
                                 y3="-3.109847"
                                 z3="0.201854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.441763"
                                 y3="-2.389178"
                                 z3="-1.158171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.443452"
                                 y3="-2.163932"
                                 z3="1.798865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.954397"
                                 y3="-3.497112"
                                 z3="0.745474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.981301"
                                 y3="-1.299182"
                                 z3="1.285116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.850598"
                                 y3="-2.586187"
                                 z3="0.045661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.894008"
                                 y3="-1.159455"
                                 z3="-0.241165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.070488"
                                 y3="2.911822"
                                 z3="-0.414055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.867517"
                                 y3="-1.803944"
                                 z3="-0.566405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.40735"
                                 y3="-3.031394"
                                 z3="0.668272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.750875"
                                 y3="-3.157566"
                                 z3="-0.972741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.095318"
                                 y3="3.28365"
                                 z3="1.78424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.003655"
                                 y3="4.236776"
                                 z3="0.565771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.529727"
                                 y3="3.392929"
                                 z3="0.138473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,10,8,16,11,12,7,4,15,9,6,5,13,3,2,1/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s6;s8;s9s10;s6;s1s2s7;s7;s3s9;s12s15;s11;s12;s4;s5;s6;s7;s8;s8;s10;s10;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6486385 0.3274864 0.2299906</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= 10440 NPrTT= 53082 LenC2= 9613 LenP2D= 31847.</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= 216 RedAO= T EigKep= 6.67D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 211 211 211 212 212 MxSgAt= 36 MxSgA2= 36.</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">-806.629543082424</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.518547797598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.110995284826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.822573073582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.304025275984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.870969756198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048396682616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.006154893524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135185137326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.018919046140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012764152616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.019938660839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001019614699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020487694445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000549033606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020533952584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046258139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020536430296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002477712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020655026882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118596587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020655329671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020655245070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020655416053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020655436579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020655438229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020655438281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.020655438303</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">-807.020655438350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-807.020655438</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">8.030559246221e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.579409805297e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.619929882638e+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=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   939524096 MDV=   664727789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727789 LenY=   664680692</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=  23436 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523516 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=279754381.</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= 23436 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.59D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.98D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 3.28D-01 4.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.85D-04 1.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.84D-08 9.82D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 1.12D-12 8.28D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 7.28D-16 1.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 508 with 111 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 168.39 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">206.014 7.916 190.512 12.357 0.947 108.639</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">376.553 26.447 336.186 48.930 2.661 204.141</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">PT2935.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 12:57:10 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.81079 -18.76906 -18.74081 -10.03346 -9.98137 -9.97851 -9.94060 -9.94056 -9.93921 -9.93799 -9.93577 -9.92522 -9.92114 -9.92003 -9.90633 -9.90620 -9.89671 -9.88951 -1.01122 -0.94760 -0.93230 -0.80441 -0.77587 -0.74781 -0.70945 -0.69625 -0.66843 -0.64172 -0.62122 -0.59883 -0.58823 -0.55048 -0.53189 -0.51170 -0.49203 -0.47657 -0.45585 -0.43932 -0.43146 -0.42487 -0.41739 -0.39819 -0.39015 -0.38666 -0.38042 -0.37814 -0.37513 -0.36891 -0.36107 -0.35719 -0.35141 -0.34137 -0.34020 -0.33743 -0.33580 -0.32539 -0.32016 -0.31704 -0.31063 -0.30367 -0.29118 -0.26165 -0.23668 -0.23429 -0.22430 -0.19149</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.09729 -0.05598 -0.03888 0.02715 0.05047 0.06176 0.07184 0.07557 0.08789 0.09389 0.09527 0.10428 0.10843 0.11600 0.12121 0.12464 0.12997 0.13585 0.14117 0.14664 0.14856 0.14957 0.16032 0.16418 0.16861 0.17384 0.17759 0.17993 0.18415 0.19260 0.19776 0.19880 0.21417 0.22118 0.22543 0.23561 0.24098 0.24725 0.25832 0.26307 0.26437 0.27312 0.27571 0.28335 0.29188 0.30080 0.30579 0.31231 0.32164 0.33220 0.34012 0.34463 0.36217 0.36398 0.37448 0.37639 0.38094 0.38608 0.39455 0.40638 0.41135 0.41990 0.42825 0.43805 0.43950 0.45626 0.46694 0.47124 0.47507 0.48542 0.48798 0.50667 0.51420 0.52505 0.52979 0.54520 0.55714 0.56381 0.58548 0.59925 0.62002 0.64024 0.66448 0.70586 0.72613 0.72986 0.75584 0.76550 0.78315 0.79684 0.80330 0.82856 0.83650 0.84764 0.87969 0.88297 0.88984 0.90654 0.91750 0.93272 0.95471 0.96582 0.96776 0.98665 0.99664 1.02265 1.03532 1.05480 1.06620 1.07886 1.08570 1.09247 1.09884 1.11467 1.14576 1.15379 1.16851 1.17725 1.19333 1.21711 1.25817 1.27945 1.30451 1.31208 1.33723 1.35339 1.41849 1.46597 1.50468 1.67289 1.70636 1.80316 22.33325 22.42364 22.47093 22.50125 22.56646 22.57960 22.58811 22.62799 22.63448 22.64594 22.65787 22.68262 22.69973 22.73636 22.78212 41.51523 41.55811 41.56686</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.245356 -0.191924 -0.232214 -0.063680 -0.103777 -0.424810 -0.255626 -0.461661 0.185156 -0.532842 0.251853 0.463621 0.174675 -0.722093 -0.026671 -0.498313 -0.844914 -0.821509 0.225805 0.267580 0.248179 0.262758 0.222495 0.215915 0.215531 0.221719 0.220608 0.215791 0.252633 0.273144 0.311717 0.231936 0.223849 0.225845 0.228775 0.285802</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.245356 -0.191924 -0.232214 0.162125 0.163803 -0.176631 0.007132 -0.023250 0.185156 -0.095592 0.251853 0.463621 0.174675 -0.033061 -0.026671 -0.225169 -0.077413 -0.081087</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.57517226e-01 -1.58433655e+00 7.23400317e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06014262e+02 7.91551499e+00 1.90512054e+02 1.23569092e+01 9.47343035e-01 1.08639091e+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">-6.4132 0.0006 0.0006 0.0007 6.5836 13.2172 46.4850 58.4272 89.6453</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.313310</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-806.708290</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-806.707345</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
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                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">66.431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">130.215</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.403</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.153</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">194.235</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">60.470</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">54.659</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.963</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.510</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.668</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.148</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.077</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.771</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.591</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.881</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.448</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.357</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.292</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.055</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.878</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.739</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.636</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.565</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.431</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.303</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.585</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.189</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.551</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.114</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.750</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.512</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.038</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.410</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.867</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.383</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.826</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.312</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.732</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.240</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.647</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.885</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.183</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.587</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.084</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.494</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.071</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.482</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.017</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.437</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.152640e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.183669</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.474616</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.256132e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.408463</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.453447</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.151772e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.181190</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.837887</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.392659e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.594016</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.183282</scalar>
                     </list>
                  </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">1.4171 -4.0270 1.8387</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6482</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.2189 -99.0607 -104.4768</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.3013 -3.4378 2.2242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.9668 15.1914 9.7753 -11.3013 -3.4378 2.2242</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.4856 2.3161 -1.2836 -30.5443 -54.3336 26.2305 14.6987 -0.9962 3.6686 5.3252</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4552.4863 -1976.9331 -280.7102 -130.7022 -61.3107 -37.4643 3.0230 -0.6164 3.7571 -998.2171 -707.7951 -397.8138 17.7062 10.5177 13.4080</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="150">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="66">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-807.0206554</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.914E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.865E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2953214</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3123658</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5725564 -1.5848348 0.7104459</array>
                  <array dataType="xsd:double"
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                        <array dataType="xsd:double" id="a1.68" size="3">0.000007059 0.000020507 -0.000003491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000024152 0.000009971 0.000002903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000010431 0.000005596 0.000004136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000011115 -0.000007950 0.000001760</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="4.006176"
                        y3="1.460994"
                        z3="-0.410666"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.008477"
                        y3="0.242421"
                        z3="-0.809914"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.428963"
                        y3="-0.978536"
                        z3="0.200589"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.650557"
                        y3="0.273973"
                        z3="-0.269446"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.597341"
                        y3="0.613717"
                        z3="0.576391"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.822009"
                        y3="-0.756179"
                        z3="-0.441232"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.732862"
                        y3="-2.315503"
                        z3="-0.092947"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.76304"
                        y3="-0.302964"
                        z3="0.156964"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.583977"
                        y3="-2.489504"
                        z3="0.718474"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.775641"
                        y3="-1.675063"
                        z3="0.209142"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.153818"
                        y3="2.031965"
                        z3="0.366308"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.974617"
                        y3="0.774771"
                        z3="-0.364588"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.005672"
                        y3="-1.49558"
                        z3="0.204205"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.879534"
                        y3="0.586732"
                        z3="-0.336623"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.418648"
                        y3="1.981016"
                        z3="-0.155283"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.966926"
                        y3="-2.505142"
                        z3="-0.224589"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.396749"
                        y3="3.268988"
                        z3="0.754496"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.555576"
                        y3="-0.889445"
                        z3="1.302037"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.358344"
                        y3="0.187685"
                        z3="-1.334934"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.329572"
                        y3="0.478923"
                        z3="1.646235"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.770346"
                        y3="-1.017528"
                        z3="-1.521012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.421172"
                        y3="-3.138949"
                        z3="0.180173"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.524249"
                        y3="-2.415326"
                        z3="-1.176769"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.376394"
                        y3="-2.229165"
                        z3="1.778326"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.867358"
                        y3="-3.557756"
                        z3="0.709744"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.040311"
                        y3="-1.308747"
                        z3="1.292818"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.929841"
                        y3="-2.584988"
                        z3="0.040333"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.9580"
                        y3="-1.143648"
                        z3="-0.227932"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.052004"
                        y3="2.837518"
                        z3="-0.396861"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.794024"
                        y3="-1.885363"
                        z3="-0.598631"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.325149"
                        y3="-3.119467"
                        z3="0.626098"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.660111"
                        y3="-3.222054"
                        z3="-1.01311"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.090931"
                        y3="3.221933"
                        z3="1.818238"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.004855"
                        y3="4.176446"
                        z3="0.605044"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.539989"
                        y3="3.354457"
                        z3="0.176426"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,10,8,16,11,12,7,4,15,9,6,5,13,3,2,1/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s6;s8;s9s10;s6;s1s2s7;s7;s3s9;s12s15;s11;s12;s4;s5;s6;s7;s8;s8;s10;s10;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
