<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282173</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.80942"
                        y3="0.76972"
                        z3="-1.54075"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.72721"
                        y3="-1.79443"
                        z3="-1.42709"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.62392"
                        y3="0.84999"
                        z3="-0.11682"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.40117"
                        y3="-0.61355"
                        z3="0.35062"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.90461"
                        y3="1.43627"
                        z3="0.53357"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.65548"
                        y3="-1.46568"
                        z3="0.06472"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.56064"
                        y3="1.80015"
                        z3="0.18637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1316"
                        y3="0.56208"
                        z3="0.25384"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.90203"
                        y3="-0.87715"
                        z3="0.73113"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.83998"
                        y3="1.45133"
                        z3="-0.58272"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.78791"
                        y3="-1.30446"
                        z3="-0.32305"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.96287"
                        y3="0.89674"
                        z3="0.30346"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.05144"
                        y3="-1.48628"
                        z3="0.50381"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.52819"
                        y3="-0.23699"
                        z3="1.24127"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.22921"
                        y3="-0.57943"
                        z3="1.45415"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.75465"
                        y3="1.53681"
                        z3="1.62435"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.08564"
                        y3="2.45858"
                        z3="0.15539"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.79769"
                        y3="-1.51194"
                        z3="-1.03983"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.49331"
                        y3="-2.50555"
                        z3="0.39985"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.26382"
                        y3="2.83745"
                        z3="-0.06064"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.75426"
                        y3="1.81168"
                        z3="1.27602"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.02431"
                        y3="0.99274"
                        z3="0.74186"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.33623"
                        y3="0.55955"
                        z3="-0.83721"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.78406"
                        y3="-1.5003"
                        z3="0.48955"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.80083"
                        y3="-0.90456"
                        z3="1.83204"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.60409"
                        y3="0.7338"
                        z3="-1.40055"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.21408"
                        y3="2.35317"
                        z3="-1.10599"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.78854"
                        y3="0.54405"
                        z3="-0.34702"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.39063"
                        y3="1.71768"
                        z3="0.91277"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.85579"
                        y3="-1.85539"
                        z3="-0.17004"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.87593"
                        y3="-2.3113"
                        z3="1.22405"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.38379"
                        y3="-0.51215"
                        z3="1.89192"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.7368"
                        y3="0.12531"
                        z3="1.92836"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.95013"
                        y3="1.65146"
                        z3="-1.92856"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C12H20O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H20O2/c13-11-7-2-1-4-8-12(14)9-5-3-6-10(11)12/h10,14H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,9,10,8,6,13,7,5,4,11,3,2,1/CRV:11.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s5;s6s8;s7;s2s4;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-942.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=000282173.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282173</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 34 11 4 5 7 6 11 15 8 16 17 9 18 19 10 20 21 9 22 23 24 25 12 26 27 13 14 28 29 14 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4382 0.9735 1.2094 1.5524 1.5514 1.5485 1.5431 1.5314 1.1174 1.5323 1.1056 1.1049 1.5311 1.1146 1.1045 1.5329 1.1068 1.1068 1.5336 1.1048 1.1101 1.1066 1.1059 1.5342 1.1133 1.1077 1.5209 1.5342 1.1087 1.1082 1.527 1.1123 1.1091 1.1095 1.1089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 1 1 1 4 4 5 3 3 3 6 6 11 3 3 3 8 8 16 4 4 4 9 9 18 3 3 3 10 10 20 5 5 5 9 9 22 6 6 6 8 8 24 7 7 7 12 12 26 2 2 4 10 10 10 14 14 28 11 11 11 14 14 30 12 12 12 13 13 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">34 4 5 7 5 7 7 6 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 4 13 13 14 28 29 28 29 29 14 30 31 30 31 31 13 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">111.2542 105.3074 109.2498 109.0722 110.3943 114.1888 108.5127 110.3757 113.8468 106.8979 107.4887 108.9617 109.1924 111.6468 109.6333 109.9624 109.9132 109.5214 106.0069 111.6464 108.0727 110.1411 110.0836 110.4482 106.2799 113.613 109.039 109.4495 108.9715 110.5063 104.8841 111.0216 110.1209 109.168 110.4448 109.3507 106.6243 110.3124 109.7211 110.4415 109.9503 110.2909 106.0391 113.784 109.7793 109.4866 110.2694 108.6608 104.4344 123.0519 119.3108 117.3772 114.383 108.7335 109.4091 109.5453 108.704 105.7099 115.0941 108.1233 108.0887 109.7722 110.1415 105.1281 113.4411 108.8584 109.8476 108.7266 110.1037 105.546</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">34 34 34 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 3 3 3 11 11 11 15 15 15 3 3 6 6 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 2 2 2 4 4 4 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">4 5 7 6 11 15 6 11 15 6 11 15 8 16 17 8 16 17 8 16 17 10 20 21 10 20 21 10 20 21 9 18 19 9 18 19 9 18 19 2 13 2 13 2 13 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 12 26 27 12 26 27 12 26 27 6 24 25 6 24 25 6 24 25 14 28 29 14 28 29 14 28 29 14 30 31 14 30 31 13 32 33 13 32 33 13 32 33 12 32 33 12 32 33 12 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">179.5038 -61.9235 56.5393 62.9623 -58.0133 -178.6722 -54.8407 -175.8163 63.5248 -177.4121 61.6123 -59.0466 -60.0956 177.8558 61.6838 55.2555 -66.7931 177.0349 -178.907 59.0445 -57.1275 52.0396 -69.7091 176.0839 -65.4453 172.806 58.599 170.963 49.2143 -64.9928 56.8422 -64.3643 179.9288 -178.463 60.3305 -55.3765 -60.2529 178.5406 62.8337 80.9463 -104.9614 -41.6282 132.4641 -159.6891 14.4032 -56.4047 -179.0423 64.2188 65.4826 -57.155 -173.8938 -178.4383 58.924 -57.8148 -57.6093 -178.8871 64.5718 62.422 -58.8557 -175.3969 179.479 58.2013 -58.3399 110.2083 -13.9037 -127.9984 -128.0055 107.8826 -6.2121 -13.2612 -137.3731 108.5322 56.9281 178.0694 -65.3417 179.3781 -59.4806 57.1083 -63.5874 57.5539 174.1428 -49.4831 -172.2742 72.7251 74.3638 -48.4273 -163.4279 -171.733 65.4759 -49.5248 -137.3013 -14.1867 99.1282 48.3766 171.4912 -75.1938 -63.263 175.5467 60.4345 59.0871 -62.1032 -177.2154 174.145 52.9547 -62.1575 64.7829 -173.9528 -58.7746 -57.449 63.8153 178.9935 -172.7414 -51.4771 63.7011</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7460 LenP2D= 25557.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 180 RedAO= T EigKep= 1.03D-03 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 204</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00309 0.00451 0.00481 0.00514 0.00592 0.00722 0.01107 0.01179 0.01539 0.01863 0.02064 0.02633 0.03143 0.03461 0.03641 0.03716 0.03777 0.03794 0.04161 0.04476 0.04552 0.04767 0.04790 0.04809 0.04888 0.04925 0.05191 0.05364 0.05639 0.05759 0.06017 0.06375 0.07034 0.07136 0.07559 0.07959 0.08012 0.08209 0.08226 0.08389 0.08576 0.08665 0.08747 0.08892 0.09094 0.10193 0.10738 0.11718 0.12004 0.12499 0.12669 0.13779 0.14744 0.15192 0.15896 0.16867 0.17410 0.20051 0.20976 0.23139 0.23767 0.24977 0.26535 0.26845 0.27076 0.27280 0.28316 0.28460 0.28806 0.28867 0.29232 0.29411 0.29769 0.30218 0.31804 0.32143 0.32280 0.32508 0.32610 0.32653 0.32685 0.32745 0.32800 0.32837 0.32875 0.32927 0.32962 0.32999 0.33092 0.33119 0.33164 0.33190 0.33207 0.37579 0.51787 0.83939</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.44321467D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165339 0.00000276 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000540 0.00000485 0.00000485</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">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 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 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 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">2.80144 1.87497 2.38259 2.96947 2.94286 2.94197 2.94042 2.91862 2.09701 2.91528 2.09676 2.09832 2.91520 2.08594 2.09257 2.93499 2.09894 2.09502 2.91692 2.09210 2.09185 2.09186 2.09919 2.93025 2.09025 2.09218 2.90151 2.92063 2.09568 2.09606 2.92222 2.08950 2.10276 2.09361 2.09409 1.88468 1.83669 1.91042 1.90451 1.90659 2.00530 1.89834 1.93409 2.00109 1.84002 1.89635 1.90321 1.88608 1.97570 1.89825 1.89087 1.91255 1.92336 1.85927 1.95769 1.88016 1.90087 1.93016 1.92378 1.86842 2.02418 1.85268 1.90080 1.90892 1.92859 1.83826 1.92916 1.91585 1.90444 1.93302 1.90432 1.87604 1.93257 1.91404 1.91716 1.92449 1.91027 1.86410 1.99583 1.90140 1.91142 1.93146 1.87892 1.83806 2.11575 2.09158 2.06930 2.00445 1.89624 1.90345 1.90301 1.89182 1.85953 2.04664 1.87527 1.84135 1.93711 1.89108 1.86208 1.98836 1.90122 1.91787 1.88995 1.91610 1.84453 3.14133 -1.09483 0.98074 1.10425 -1.05008 -3.12219 -0.94538 -3.09970 1.11137 -3.08379 1.04507 -1.02704 -1.03387 3.11912 1.10480 0.96870 -1.16149 3.10737 -3.11326 1.03973 -0.97459 0.98208 -1.14173 -3.11320 -1.07516 3.08421 1.11274 3.06517 0.94136 -1.03011 0.98087 -1.14723 3.11520 -3.08885 1.06624 -0.95452 -1.03694 3.11815 1.09739 1.47673 -1.78785 -0.69766 2.32094 -2.76044 0.25817 -0.98713 -3.12447 1.10703 1.13505 -1.00230 -3.05398 -3.10763 1.03821 -1.01347 -0.98628 -3.11394 1.12563 1.11302 -1.01464 -3.05825 -3.10754 1.04799 -0.99562 1.89948 -0.27160 -2.27351 -2.29009 1.82201 -0.17990 -0.27418 -2.44526 1.83601 0.96914 3.09066 -1.14685 3.09641 -1.06526 0.98041 -1.12509 0.99642 3.04210 -0.92993 -3.06591 1.19696 1.22506 -0.91091 -2.93123 -3.05802 1.08919 -0.93112 -2.48791 -0.29309 1.68873 0.77492 2.96974 -1.33163 -1.01186 -3.12373 1.14641 1.12046 -0.99141 -3.00446 3.13813 1.02626 -0.98679 1.14550 -3.01955 -1.01372 -1.01838 1.09976 3.10559 -3.05742 -0.93928 1.06654</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="219">0.00034 -0.00019 -0.00053 -0.00003 0.00001 -0.00009 0.00008 0.00004 -0.00002 0.00007 0.00006 -0.00003 0.00000 -0.00002 0.00001 0.00012 -0.00001 0.00006 -0.00001 0.00004 0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 0.00016 0.00009 0.00001 0.00007 0.00002 0.00008 -0.00001 -0.00002 0.00002 -0.00001 -0.00005 0.00005 -0.00002 0.00002 0.00005 -0.00004 -0.00001 -0.00005 0.00002 0.00008 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00007 0.00010 0.00007 -0.00010 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00009 -0.00007 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00005 -0.00001 0.00002 0.00000 0.00001 -0.00007 -0.00010 -0.00002 0.00003 0.00009 0.00003 -0.00004 -0.00003 -0.00002 -0.00005 0.00006 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00000 -0.00005 -0.00003 0.00005 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00002 -0.00004 -0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00000 0.00002 -0.00006 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00009 0.00007 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="219">0.00015 -0.00032 -0.00061 -0.00027 -0.00007 -0.00012 -0.00015 -0.00046 0.00022 -0.00008 -0.00005 -0.00015 -0.00017 0.00014 -0.00007 -0.00009 -0.00004 -0.00009 -0.00023 -0.00003 0.00000 0.00002 -0.00015 -0.00009 0.00002 0.00000 -0.00029 -0.00020 -0.00006 0.00004 -0.00024 0.00003 0.00002 0.00006 -0.00011 0.00065 -0.00016 -0.00019 -0.00036 0.00011 0.00051 0.00007 -0.00014 -0.00001 0.00020 0.00011 -0.00031 0.00013 -0.00012 0.00015 0.00042 -0.00008 -0.00013 -0.00025 0.00010 -0.00002 0.00027 -0.00012 0.00001 -0.00025 0.00012 0.00027 0.00035 0.00010 -0.00043 -0.00045 0.00011 0.00020 -0.00004 -0.00011 -0.00001 -0.00016 -0.00006 0.00008 0.00012 -0.00009 0.00012 -0.00017 -0.00012 0.00007 0.00007 0.00008 0.00024 -0.00036 0.00012 -0.00015 0.00019 0.00002 0.00029 -0.00003 -0.00010 0.00008 -0.00027 0.00004 0.00007 0.00062 -0.00043 0.00032 -0.00063 -0.00018 -0.00002 -0.00014 0.00043 -0.00003 -0.00005 -0.00029 -0.00034 -0.00060 -0.00035 -0.00038 -0.00068 -0.00010 -0.00012 -0.00042 -0.00062 -0.00065 -0.00095 0.00023 0.00030 0.00029 -0.00001 0.00006 0.00005 0.00075 0.00082 0.00081 0.00097 0.00056 0.00078 0.00111 0.00070 0.00092 0.00056 0.00015 0.00037 0.00009 0.00019 0.00036 0.00006 0.00016 0.00033 0.00011 0.00021 0.00038 -0.00001 0.00033 0.00009 0.00044 0.00033 0.00067 0.00013 0.00006 0.00017 0.00019 0.00012 0.00023 -0.00024 -0.00031 -0.00020 -0.00001 0.00008 0.00018 -0.00005 0.00005 0.00014 -0.00043 -0.00033 -0.00023 -0.00054 -0.00062 -0.00027 -0.00002 -0.00010 0.00025 -0.00076 -0.00083 -0.00048 -0.00009 -0.00009 -0.00028 0.00016 0.00016 -0.00003 -0.00011 -0.00011 -0.00031 -0.00075 -0.00085 -0.00067 -0.00068 -0.00078 -0.00060 -0.00094 -0.00104 -0.00085 -0.00023 -0.00074 -0.00114 -0.00059 -0.00110 -0.00150 0.00047 0.00004 0.00019 0.00077 0.00035 0.00050 0.00044 0.00002 0.00016 0.00058 0.00075 0.00092 0.00084 0.00101 0.00118 0.00166 0.00183 0.00200</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="219">0.00102 -0.00049 -0.00081 -0.00023 0.00001 -0.00050 0.00022 -0.00011 0.00002 0.00019 0.00019 -0.00015 -0.00016 -0.00002 0.00001 0.00030 -0.00004 0.00022 -0.00009 0.00011 0.00000 0.00011 0.00005 -0.00017 0.00009 0.00006 0.00031 0.00014 0.00004 0.00024 -0.00018 0.00031 -0.00005 -0.00007 0.00008 -0.00022 -0.00086 0.00040 -0.00057 0.00035 0.00099 -0.00031 -0.00021 0.00003 -0.00005 0.00048 -0.00054 0.00024 0.00013 0.00012 0.00016 -0.00021 0.00005 -0.00028 0.00019 0.00019 0.00005 -0.00021 0.00034 -0.00060 0.00071 -0.00065 0.00105 0.00049 -0.00097 -0.00077 0.00012 0.00021 -0.00014 0.00019 -0.00001 -0.00039 -0.00013 0.00008 0.00019 0.00009 0.00015 -0.00039 -0.00055 0.00013 0.00027 0.00026 0.00054 -0.00065 -0.00010 0.00011 0.00005 -0.00052 0.00038 0.00014 0.00003 0.00045 -0.00050 0.00039 -0.00036 0.00114 -0.00035 0.00066 -0.00162 -0.00102 0.00009 -0.00011 0.00105 0.00037 -0.00032 -0.00313 -0.00300 -0.00348 0.00057 0.00007 -0.00021 0.00039 -0.00010 -0.00038 -0.00017 -0.00066 -0.00095 0.00002 0.00011 0.00029 -0.00060 -0.00051 -0.00033 0.00066 0.00076 0.00094 -0.00020 -0.00080 -0.00008 0.00067 0.00007 0.00079 -0.00024 -0.00084 -0.00012 0.00011 0.00012 0.00070 0.00035 0.00036 0.00094 0.00061 0.00062 0.00120 0.00192 0.00251 0.00180 0.00239 0.00205 0.00264 0.00057 0.00011 0.00054 0.00066 0.00020 0.00063 0.00023 -0.00023 0.00020 -0.00032 -0.00041 -0.00009 -0.00009 -0.00018 0.00014 -0.00076 -0.00084 -0.00053 -0.00082 -0.00086 -0.00030 -0.00080 -0.00084 -0.00029 -0.00199 -0.00203 -0.00147 -0.00011 -0.00003 -0.00036 0.00037 0.00045 0.00012 0.00000 0.00008 -0.00025 0.00065 0.00067 0.00098 0.00060 0.00062 0.00093 0.00027 0.00029 0.00060 -0.00298 -0.00348 -0.00496 -0.00355 -0.00405 -0.00553 -0.00127 -0.00201 -0.00161 -0.00110 -0.00184 -0.00145 -0.00143 -0.00217 -0.00178 0.00385 0.00406 0.00446 0.00435 0.00456 0.00495 0.00612 0.00633 0.00672</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="219">2.80247 1.87448 2.38178 2.96924 2.94287 2.94147 2.94063 2.91851 2.09703 2.91547 2.09695 2.09817 2.91504 2.08592 2.09258 2.93529 2.09890 2.09523 2.91683 2.09221 2.09185 2.09197 2.09924 2.93008 2.09034 2.09224 2.90182 2.92077 2.09572 2.09630 2.92205 2.08981 2.10272 2.09354 2.09417 1.88446 1.83583 1.91082 1.90393 1.90694 2.00629 1.89803 1.93388 2.00112 1.83997 1.89682 1.90267 1.88632 1.97583 1.89837 1.89103 1.91234 1.92341 1.85900 1.95789 1.88035 1.90092 1.92994 1.92412 1.86781 2.02488 1.85204 1.90185 1.90941 1.92763 1.83750 1.92928 1.91606 1.90430 1.93322 1.90431 1.87565 1.93244 1.91412 1.91735 1.92458 1.91042 1.86371 1.99528 1.90153 1.91170 1.93172 1.87946 1.83742 2.11565 2.09169 2.06936 2.00394 1.89663 1.90359 1.90304 1.89227 1.85903 2.04703 1.87491 1.84248 1.93675 1.89175 1.86046 1.98734 1.90132 1.91775 1.89100 1.91647 1.84421 3.13819 -1.09783 0.97726 1.10481 -1.05001 -3.12240 -0.94498 -3.09980 1.11099 -3.08396 1.04440 -1.02799 -1.03386 3.11923 1.10509 0.96810 -1.16199 3.10705 -3.11260 1.04049 -0.97366 0.98189 -1.14253 -3.11327 -1.07449 3.08428 1.11353 3.06493 0.94052 -1.03023 0.98098 -1.14710 3.11590 -3.08850 1.06660 -0.95358 -1.03634 3.11877 1.09859 1.47866 -1.78533 -0.69586 2.32334 -2.75839 0.26081 -0.98656 -3.12436 1.10757 1.13571 -1.00210 -3.05334 -3.10740 1.03798 -1.01327 -0.98660 -3.11434 1.12554 1.11293 -1.01481 -3.05811 -3.10829 1.04715 -0.99615 1.89866 -0.27246 -2.27381 -2.29089 1.82117 -0.18018 -0.27617 -2.44729 1.83454 0.96903 3.09063 -1.14721 3.09677 -1.06482 0.98053 -1.12510 0.99650 3.04185 -0.92929 -3.06524 1.19794 1.22566 -0.91029 -2.93029 -3.05775 1.08948 -0.93052 -2.49090 -0.29657 1.68377 0.77137 2.96569 -1.33715 -1.01313 -3.12574 1.14479 1.11936 -0.99325 -3.00590 3.13669 1.02408 -0.98857 1.14935 -3.01548 -1.00927 -1.01403 1.10432 3.11054 -3.05131 -0.93295 1.07327</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">0.000535 0.000057 0.009565 0.001653</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.595810e-06</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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 34 11 4 5 7 6 11 15 8 16 17 9 18 19 10 20 21 9 22 23 24 25 12 26 27 13 14 28 29 14 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4825 0.9922 1.2608 1.5714 1.5573 1.5568 1.556 1.5445 1.1097 1.5427 1.1096 1.1104 1.5427 1.1038 1.1073 1.5531 1.1107 1.1086 1.5436 1.1071 1.107 1.107 1.1108 1.5506 1.1061 1.1071 1.5354 1.5455 1.109 1.1092 1.5464 1.1057 1.1127 1.1079 1.1081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 1 1 1 4 4 5 3 3 3 6 6 11 3 3 3 8 8 16 4 4 4 9 9 18 3 3 3 10 10 20 5 5 5 9 9 22 6 6 6 8 8 24 7 7 7 12 12 26 2 2 4 10 10 10 14 14 28 11 11 11 14 14 30 12 12 12 13 13 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">34 4 5 7 5 7 7 6 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 4 13 13 14 28 29 28 29 29 14 30 31 30 31 31 13 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">107.9841 105.2345 109.459 109.1203 109.2396 114.8953 108.7668 110.8154 114.6542 105.4251 108.6526 109.0459 108.0643 113.1993 108.7617 108.3387 109.5812 110.2003 106.5285 112.1675 107.7252 108.9117 110.5898 110.2244 107.0524 115.9767 106.1509 108.9077 109.3728 110.5003 105.3248 110.5329 109.7702 109.1163 110.7542 109.1093 107.489 110.7283 109.6664 109.8454 110.2649 109.4503 106.8049 114.3527 108.9422 109.5165 110.6646 107.6544 105.3133 121.2234 119.8388 118.5623 114.8468 108.6466 109.0599 109.0342 108.3934 106.5432 117.2639 107.445 105.5013 110.988 108.3511 106.6894 113.9245 108.9321 109.8856 108.286 109.7847 105.6839</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">34 34 34 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 3 3 3 11 11 11 15 15 15 3 3 6 6 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 2 2 2 4 4 4 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">4 5 7 6 11 15 6 11 15 6 11 15 8 16 17 8 16 17 8 16 17 10 20 21 10 20 21 10 20 21 9 18 19 9 18 19 9 18 19 2 13 2 13 2 13 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 12 26 27 12 26 27 12 26 27 6 24 25 6 24 25 6 24 25 14 28 29 14 28 29 14 28 29 14 30 31 14 30 31 13 32 33 13 32 33 13 32 33 12 32 33 12 32 33 12 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">179.9847 -62.7293 56.1925 63.2687 -60.1651 -178.8881 -54.1662 -177.6 63.677 -176.6884 59.8778 -58.8452 -59.2365 178.7127 63.3005 55.5025 -66.5484 178.0394 -178.3769 59.5722 -55.84 56.2693 -65.4162 -178.3731 -61.6022 176.7123 63.7554 175.6214 53.936 -59.0209 56.1995 -65.7313 178.4877 -176.9779 61.0913 -54.6897 -59.4125 178.6567 62.8757 84.6107 -102.436 -39.9731 132.9802 -158.1614 14.7919 -56.5582 -179.019 63.4284 65.0334 -57.4273 -174.9799 -178.0543 59.4849 -58.0677 -56.51 -178.4156 64.494 63.7713 -58.1343 -175.2248 -178.0489 60.0455 -57.045 108.8324 -15.5616 -130.2626 -131.2124 104.3935 -10.3074 -15.7091 -140.1032 105.1959 55.5277 177.0817 -65.7098 177.411 -61.035 56.1734 -64.4631 57.0909 174.2993 -53.2813 -175.6637 68.581 70.1908 -52.1915 -167.9468 -175.2114 62.4062 -53.3491 -142.5469 -16.7929 96.7569 44.3996 170.1535 -76.2966 -57.9752 -178.9765 65.6842 64.1978 -56.8035 -172.1428 179.8014 58.8002 -56.5391 65.6321 -173.0072 -58.082 -58.349 63.0117 177.9369 -175.1775 -53.8168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.809415"
                                 y3="0.769717"
                                 z3="-1.540749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.727211"
                                 y3="-1.794428"
                                 z3="-1.427092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.62392"
                                 y3="0.849991"
                                 z3="-0.11682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.401166"
                                 y3="-0.61355"
                                 z3="0.350618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.904606"
                                 y3="1.43627"
                                 z3="0.533573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.655483"
                                 y3="-1.465676"
                                 z3="0.064719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.560637"
                                 y3="1.800154"
                                 z3="0.186366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.131598"
                                 y3="0.562077"
                                 z3="0.253835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.902031"
                                 y3="-0.877148"
                                 z3="0.731128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.839978"
                                 y3="1.451326"
                                 z3="-0.58272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.787911"
                                 y3="-1.304457"
                                 z3="-0.323047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.962869"
                                 y3="0.896743"
                                 z3="0.303458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.051444"
                                 y3="-1.48628"
                                 z3="0.503807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.528187"
                                 y3="-0.236986"
                                 z3="1.241274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.229208"
                                 y3="-0.579433"
                                 z3="1.454151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.754648"
                                 y3="1.53681"
                                 z3="1.624352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.085643"
                                 y3="2.458578"
                                 z3="0.155394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.797687"
                                 y3="-1.511937"
                                 z3="-1.039829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.49331"
                                 y3="-2.505549"
                                 z3="0.399845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.263821"
                                 y3="2.837446"
                                 z3="-0.060642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.754261"
                                 y3="1.811681"
                                 z3="1.276017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.024312"
                                 y3="0.992736"
                                 z3="0.741856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.336228"
                                 y3="0.559548"
                                 z3="-0.837211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.784063"
                                 y3="-1.5003"
                                 z3="0.489551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.800831"
                                 y3="-0.90456"
                                 z3="1.832038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.604088"
                                 y3="0.733798"
                                 z3="-1.400549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.214084"
                                 y3="2.35317"
                                 z3="-1.10599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.788544"
                                 y3="0.544046"
                                 z3="-0.347022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.39063"
                                 y3="1.717679"
                                 z3="0.91277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.85579"
                                 y3="-1.855389"
                                 z3="-0.170042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.875934"
                                 y3="-2.311302"
                                 z3="1.224046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.383785"
                                 y3="-0.512147"
                                 z3="1.891915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.736801"
                                 y3="0.125312"
                                 z3="1.928358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.950126"
                                 y3="1.651461"
                                 z3="-1.928558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O2/c13-11-7-2-1-4-8-12(14)9-5-3-6-10(11)12/h10,14H,1-9H2">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0722 2.7637 2.9420</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0372</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.7963 -84.2083 -89.4672</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6745 -2.1365 -8.1223</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6943 1.2823 -3.9766 0.6745 -2.1365 -8.1223</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.7562 2.9074 -9.2709 5.4020 -5.3042 -5.9832 3.2304 10.7656 -3.2779 1.9371</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2127.6600 -938.0433 -458.6610 14.0882 -0.5014 8.1821 -38.1746 -7.4106 -22.7489 -508.2940 -432.4835 -234.8030 -2.5196 -16.5757 4.7340</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>
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                                 y3="0.774033"
                                 z3="-1.619839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.686417"
                                 y3="-1.898219"
                                 z3="-1.467725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.635189"
                                 y3="0.856794"
                                 z3="-0.156738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.413997"
                                 y3="-0.626743"
                                 z3="0.311687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.910017"
                                 y3="1.427668"
                                 z3="0.5318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.690394"
                                 y3="-1.481228"
                                 z3="0.063077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.557777"
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                                 z3="0.122983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.571071"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.934893"
                                 y3="-0.882073"
                                 z3="0.75012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.896925"
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                                 z3="-0.578333">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-2.083811"
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                                 z3="0.469995">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.571404"
                                 y3="-0.257521"
                                 z3="1.265533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="-0.566506"
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                                 x3="1.843371"
                                 y3="-1.547206"
                                 z3="-1.02811">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="1.509828"
                                 y3="-2.510823"
                                 z3="0.428502">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.226619"
                                 y3="2.825113"
                                 z3="-0.205699">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.703345"
                                 y3="1.899482"
                                 z3="1.218932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.034515"
                                 y3="1.01695"
                                 z3="0.812471">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="3.402212"
                                 y3="0.572257"
                                 z3="-0.796886">
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                           </atom>
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                                 id="a24"
                                 x3="3.821602"
                                 y3="-1.504775"
                                 z3="0.523485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.802606"
                                 y3="-0.900883"
                                 z3="1.852898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.696729"
                                 y3="0.730429"
                                 z3="-1.384609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.297173"
                                 y3="2.357755"
                                 z3="-1.089087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.879227"
                                 y3="0.635337"
                                 z3="-0.227414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.33249"
                                 y3="1.759685"
                                 z3="1.036539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.868543"
                                 y3="-1.85258"
                                 z3="-0.2198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.88556"
                                 y3="-2.31587"
                                 z3="1.189657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.432042"
                                 y3="-0.5657"
                                 z3="1.891434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.784754"
                                 y3="0.065535"
                                 z3="1.976022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.004078"
                                 y3="1.694715"
                                 z3="-1.960132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O2/c13-11-7-2-1-4-8-12(14)9-5-3-6-10(11)12/h10,14H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,9,10,8,6,13,7,5,4,11,3,2,1/CRV:11.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s5;s6s8;s7;s2s4;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.090789 0.000000 1.482461 3.324970 0.000000 2.427172 2.448239 1.571378 0.000000 2.482140 4.669165 1.557295 2.550908 0.000000 2.934162 2.857703 2.574514 1.556002 2.954592 0.000000 2.476556 4.043624 1.556824 2.636775 2.531568 3.992140 0.000000 3.001068 4.902613 2.588025 3.004370 1.542698 2.539285 3.933054 0.000000 3.559202 4.366380 3.022364 2.571446 2.536324 1.542658 4.458460 1.543565 0.000000 3.025302 3.679510 2.637056 3.238824 3.965639 4.683514 1.553129 5.215573 5.531719 0.000000 2.967405 1.260811 2.622853 1.544467 3.962645 2.518679 3.196502 4.440377 3.909645 3.017010 0.000000 4.346617 4.094251 3.673291 3.752395 4.935642 5.283022 2.608216 6.178735 6.215795 1.550623 3.246804 0.000000 4.261166 2.423545 3.646413 2.647729 4.946833 3.796090 3.659354 5.646089 5.063225 3.137607 1.535414 2.591978 0.000000 4.599834 3.703480 3.680597 3.155751 4.843694 4.594158 3.108760 5.882286 5.565521 2.609043 2.631364 1.545530 1.546374 0.000000 3.367449 3.293880 2.151333 1.109688 2.752122 2.186199 2.816987 3.348048 2.804840 3.541554 2.163256 3.700710 2.656851 2.817360 0.000000 3.434006 5.190356 2.183526 2.824657 1.109555 3.370340 2.745962 2.181367 2.817514 4.235455 4.273384 4.915057 4.979205 4.655021 2.565846 0.000000 2.739210 5.411831 2.178588 3.509361 1.110383 3.963533 2.708342 2.189946 3.503568 4.160325 4.784164 5.300570 5.744102 5.493317 3.758087 1.779065 0.000000 2.589768 2.591582 2.828110 2.164583 3.359708 1.103832 4.290622 2.823062 2.189960 4.820758 2.729919 5.618451 4.203603 5.139487 3.080958 4.045411 4.189389 0.000000 3.925468 2.965545 3.528220 2.182716 3.960118 1.107341 4.806215 3.503125 2.187938 5.328490 2.696167 5.673169 3.735865 4.736501 2.525972 4.196358 5.012115 1.778068 0.000000 2.717666 4.910600 2.149277 3.548716 2.657436 4.721414 1.110712 4.105226 4.965075 2.188688 4.201945 3.406256 4.746754 4.143088 3.781187 2.979287 2.356365 4.906974 5.647094 0.000000 3.430274 4.651983 2.184340 2.907466 2.743067 4.300603 1.108635 4.199109 4.603651 2.201661 3.594617 2.628708 3.736268 2.853854 2.641601 2.489495 3.022350 4.838865 4.997369 1.764549 0.000000 4.007220 5.998725 3.538422 4.007575 2.181961 3.506763 4.712203 1.107089 2.195300 6.108456 5.491903 7.046802 6.621128 6.742975 4.167126 2.499040 2.522206 3.842362 4.355072 4.739555 4.836464 0.000000 2.680469 4.823916 2.854324 3.405285 2.173426 2.808320 4.251757 1.106960 2.174095 5.377544 4.629401 6.517276 5.996423 6.373869 4.028655 3.090343 2.502948 2.641131 3.819434 4.311992 4.762420 1.785382 0.000000 4.308442 4.943881 4.024045 3.525276 3.500493 2.180499 5.511313 2.188973 1.106966 6.535265 4.696432 7.243945 5.905672 6.555670 3.819228 3.832177 4.350844 2.514488 2.522985 5.972247 5.705064 2.547144 2.496664 0.000000 4.317650 4.918791 3.438861 2.855860 2.822086 2.185698 4.655373 2.181396 1.110843 5.794276 4.234288 6.260309 5.112469 5.444162 2.637209 2.649032 3.834081 3.104524 2.508403 5.224660 4.531628 2.505628 3.090473 1.780555 0.000000 2.567093 2.817344 2.638461 3.028944 4.143354 4.296490 2.179683 5.146889 5.348752 1.106110 2.485090 2.199651 2.919358 2.960465 3.626474 4.618381 4.427445 4.224573 4.906637 2.817580 3.021907 6.144624 5.135137 6.252114 5.778118 0.000000 3.571067 4.566314 3.423581 4.268471 4.603562 5.653846 2.187891 5.912831 6.422903 1.107134 4.058487 2.161358 4.157716 3.529746 4.596623 4.922124 4.546624 5.691797 6.363913 2.299129 2.842051 6.745662 5.979664 7.413430 6.729172 1.759562 0.000000 4.940719 4.260436 4.520398 4.507244 5.892329 5.965309 3.542810 7.067274 7.049138 2.175757 3.665903 1.108989 2.868761 2.176347 4.577539 5.962394 6.237905 6.176790 6.274589 4.258772 3.711631 7.990888 7.303947 8.027870 7.164815 2.472134 2.492408 0.000000 5.059452 5.162684 4.240472 4.500735 5.277204 6.056444 2.921801 6.651943 6.807423 2.181294 4.236844 1.109189 3.527741 2.168135 4.266800 5.094235 5.519693 6.479803 6.484982 3.510659 2.639170 7.407740 7.080088 7.880416 6.736800 3.097909 2.438822 1.777823 0.000000 4.770243 2.514174 4.429540 3.544041 5.844619 4.582775 4.350182 6.525543 5.963430 3.471386 2.144300 2.851598 1.105714 2.199709 3.723285 5.978867 6.571059 4.790485 4.474786 5.372223 4.564647 7.546654 6.747980 6.740288 6.112589 3.066246 4.336939 2.685381 3.852544 0.000000 4.997443 2.945175 4.269983 2.985288 5.371524 3.840997 4.470200 5.890866 5.048340 4.169955 2.123419 3.528842 1.112735 2.170931 2.750064 5.273494 6.288920 4.406162 3.485115 5.579320 4.378092 6.804208 6.344145 5.802876 4.941759 3.992798 5.215829 3.833070 4.327494 1.779736 0.000000 5.704263 4.538504 4.770836 4.158286 5.861717 5.515472 4.131200 6.888220 6.476153 3.544390 3.544811 2.174207 2.166513 1.107892 3.689987 5.561176 6.515588 6.108771 5.508698 5.115694 3.738338 7.708334 7.431625 7.441001 6.243771 3.927305 4.326433 2.476284 2.479551 2.535922 2.438687 0.000000 4.519142 4.113644 3.321278 2.843196 4.194344 4.257757 2.829734 5.258827 4.967481 2.912704 2.887023 2.186721 2.186164 1.108142 2.183687 3.807378 4.889482 4.978859 4.459452 3.847462 2.259645 6.010235 5.903423 6.000581 4.689670 3.426905 3.861572 3.092996 2.479569 3.110530 2.509905 1.766117 0.000000 0.992193 4.001177 2.022479 3.301292 2.664914 3.827665 2.606482 3.315391 4.208723 3.221791 3.875919 4.697013 5.058382 5.196173 4.127214 3.658517 2.498149 3.476080 4.862911 2.422901 3.614370 4.162961 2.892076 4.933917 4.950862 2.924967 3.478017 5.288786 5.271630 5.532563 5.861397 6.294696 5.091672 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0697303 0.5637910 0.4706261</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= 180 180 180 180 180 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7446 LenP2D= 25410.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 178 178 179 179 179 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="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">-618.513854714159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.648650304657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134795590498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.825230451954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176580147297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.298133086957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.527097364997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.828444148303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.530311061345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.887762429101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059318280798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.887947795055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185365954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.887979382380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031587325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.887981228120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001845739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.888116985613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135757493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.888117800929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000815316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.888117770954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.888117823793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.888117827388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.888117828203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.888117828214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.888117828201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-618.888117828</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.162520486040e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.473438038308e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.222773367468e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=135772953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117978 IEndB=      117978 NGot=   402653184 MDV=   269845012</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845012 LenY=   269812171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.84182368e-02 1.08733562e+00 1.15747011e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025193 -0.017168888 -0.019383737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009672706 -0.029870544 -0.070053130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000581294 0.015957892 0.015103665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003054694 -0.003292690 0.007327894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001669460 -0.002521848 0.003150327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004722505 -0.004246071 -0.008162188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317798 0.002101009 0.004027807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007939801 0.002179197 -0.001454591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005937414 -0.003908787 -0.001226601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004525513 -0.000244032 -0.011728353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011074906 0.020884764 0.060124225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009129919 0.002761607 0.000600179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010911518 -0.005494921 -0.000851678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006069598 0.001085810 0.010943109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203361 0.000412163 -0.005817783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000823895 -0.000748128 0.002362121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002258262 0.002750226 -0.002510890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001333361 0.000757448 0.006045730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001529052 -0.001321489 0.001562378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004605819 0.000221487 -0.001255127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000776367 0.000236276 0.000736513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001246678 0.001137551 0.001187011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870913 -0.000753137 0.001556930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488553 -0.000432337 -0.000472150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001223871 0.001093244 0.002978911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000194106 0.003577831 0.003805941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001531227 -0.000452713 0.000415453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000534619 -0.001118589 0.000456915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000611205 0.000638339 0.001233724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003582583 0.001140970 0.000241117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002935953 0.000557338 0.002239227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000785614 0.000343929 -0.000173617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001492991 -0.000537924 0.000589857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001958539 0.014275014 -0.003599190</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070053130</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011096918</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">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">-618.896362674688</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896752413368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389738679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896733693410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018719958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896759858074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026164664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896760849948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000991875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896963472513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202622564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896964184861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000712348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896964143003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896964229935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896964232778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896964233964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896964234106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896964234095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-618.896964234</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.156806108613e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.445164782587e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.208996220289e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=135772953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117978 IEndB=      117978 NGot=   402653184 MDV=   269845012</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845012 LenY=   269812171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="180">-18.752954 -18.739189 -9.975166 -9.962047 -9.905979 -9.900206 -9.898397 -9.897526 -9.895700 -9.893838 -9.889085 -9.887061 -9.886479 -9.881945 -0.936696 -0.923173 -0.754301 -0.731488 -0.697300 -0.680527 -0.663364 -0.615987 -0.586830 -0.552078 -0.532473 -0.512292 -0.495211 -0.465410 -0.428951 -0.427564 -0.418419 -0.406576 -0.398020 -0.388225 -0.374737 -0.366891 -0.362673 -0.352375 -0.345330 -0.338082 -0.326182 -0.319844 -0.312141 -0.302753 -0.298197 -0.288293 -0.284303 -0.279203 -0.271782 -0.270037 -0.262231 -0.252645 -0.214956 -0.181474 -0.054198 0.038671 0.082522 0.085735 0.087083 0.098992 0.104788 0.112756 0.117682 0.122186 0.123322 0.131746 0.136121 0.143784 0.153982 0.160333 0.161460 0.168805 0.171084 0.177664 0.182062 0.188617 0.193638 0.202089 0.204100 0.210089 0.213785 0.218058 0.220158 0.233774 0.243399 0.246967 0.258523 0.266319 0.279662 0.283807 0.290725 0.305535 0.308673 0.320124 0.329449 0.332979 0.346090 0.349396 0.352720 0.366184 0.371581 0.394541 0.403463 0.405241 0.423725 0.432001 0.444967 0.450946 0.454009 0.464044 0.471248 0.491470 0.500404 0.508836 0.521962 0.541336 0.547117 0.560862 0.572434 0.574234 0.593782 0.637622 0.682394 0.708864 0.728634 0.747236 0.779925 0.796917 0.804425 0.834299 0.843364 0.870471 0.907629 0.927890 0.940914 0.952208 0.972221 0.982363 0.986091 1.008122 1.019986 1.039603 1.056460 1.091311 1.105600 1.111776 1.127845 1.132424 1.145995 1.148475 1.168022 1.173150 1.185657 1.189663 1.217880 1.229279 1.240402 1.272701 1.365846 1.412359 1.419065 1.445894 1.493991 1.524858 1.755922 1.775339 22.430853 22.522720 22.542606 22.591051 22.623325 22.630043 22.667453 22.675660 22.676438 22.697277 22.704897 22.715751 41.560442 41.586231</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">29.117567 29.116475 15.955882 15.961296 15.955920 15.958304 15.955715 15.956520 15.956442 15.958499 15.957696 15.958017 15.958059 15.957107 2.592945 2.508635 1.452304 1.325033 1.463659 1.466276 1.432962 1.446968 1.480517 1.374608 1.457466 1.376873 1.294369 1.429265 1.081366 1.022135 1.151929 1.223162 1.136944 1.284559 1.146647 1.295263 1.293428 1.246737 1.321330 1.316170 1.466583 1.379092 1.302842 1.266674 1.492567 1.363734 1.401267 1.348716 1.418200 1.327890 1.584007 1.609703 2.227433 2.306549 2.057403 1.353081 1.181033 1.094099 1.377842 1.368448 1.080150 1.036147 1.187076 1.286178 1.144279 1.165509 1.188656 1.141026 1.251376 1.255983 1.320423 1.251647 1.420080 1.303004 1.500712 1.354198 1.372600 1.555935 1.311639 1.425660 1.346711 1.403650 1.347765 1.346741 1.378415 1.468361 1.511515 1.429929 1.543658 1.112051 1.335276 1.457625 1.441129 1.686536 1.656403 1.720145 1.596780 2.025033 2.205675 1.599598 1.646195 1.557474 2.550650 2.128218 2.328550 2.048850 2.466151 2.084239 2.149337 2.236786 2.266435 2.128362 2.272868 2.063182 2.308230 2.620005 2.647261 1.840568 1.824204 2.107483 2.040640 1.939219 1.846200 2.165141 2.464734 2.135121 2.200735 2.480602 2.021079 2.797898 2.690769 2.940874 2.836539 2.947331 2.985322 2.963521 2.981006 3.030342 2.941796 3.104243 3.053121 2.949341 2.932051 2.732138 2.649036 2.949238 2.693557 2.766303 2.738640 2.705812 2.740490 2.739218 2.722304 2.724648 2.709138 2.755083 2.783612 2.678159 2.815722 2.836007 2.859834 2.921635 3.206512 3.027186 5.107472 5.244671 57.423335 57.420291 57.411553 57.415716 57.409586 57.399225 57.375280 57.390092 57.368329 57.393039 57.382849 57.392953 105.846979 105.840771</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.156806108613D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1435.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T05:22:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.446412 -0.153443 0.320976 -0.214097 -0.521964 -0.462194 -0.523259 -0.385905 -0.413471 -0.429197 0.158993 -0.418953 -0.540336 -0.364847 0.212585 0.208596 0.207421 0.257936 0.201822 0.216032 0.207212 0.195899 0.212105 0.210340 0.191194 0.266775 0.211657 0.203784 0.203716 0.231036 0.223393 0.204940 0.195163 0.332502</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="49">-9.90021 -9.89840 -9.89753 -9.89570 -9.89384 -9.88908 -9.88706 -9.88648 -9.88195 -0.93670 -0.92317 -0.75430 -0.73149 -0.69730 -0.68053 -0.66336 -0.61599 -0.58683 -0.55208 -0.53247 -0.51229 -0.49521 -0.46541 -0.42895 -0.42756 -0.41842 -0.40658 -0.39802 -0.38823 -0.37474 -0.36689 -0.36267 -0.35238 -0.34533 -0.33808 -0.32618 -0.31984 -0.31214 -0.30275 -0.29820 -0.28829 -0.28430 -0.27920 -0.27178 -0.27004 -0.26223 -0.25264 -0.21496 -0.18147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.05420 0.03867 0.08252 0.08574 0.08708 0.09899 0.10479 0.11276 0.11768 0.12219 0.12332 0.13175 0.13612 0.14378 0.15398 0.16033 0.16146 0.16881 0.17108 0.17766 0.18206 0.18862 0.19364 0.20209 0.20410 0.21009 0.21378 0.21806 0.22016 0.23377 0.24340 0.24697 0.25852 0.26632 0.27966 0.28381 0.29073 0.30553 0.30867 0.32012 0.32945 0.33298 0.34609 0.34940 0.35272 0.36618 0.37158 0.39454 0.40346 0.40524 0.42372 0.43200 0.44497 0.45095 0.45401 0.46404 0.47125 0.49147 0.50040 0.50884 0.52196 0.54134 0.54712 0.56086 0.57243 0.57423 0.59378 0.63762 0.68239 0.70886 0.72863 0.74724 0.77992 0.79692 0.80442 0.83430 0.84336 0.87047 0.90763 0.92789 0.94091 0.95221 0.97222 0.98236 0.98609 1.00812 1.01999 1.03960 1.05646 1.09131 1.10560 1.11178 1.12785 1.13242 1.14599 1.14847 1.16802 1.17315 1.18566 1.18966 1.21788 1.22928 1.24040 1.27270 1.36585 1.41236 1.41907 1.44589 1.49399 1.52486 1.75592 1.77534 22.43085 22.52272 22.54261 22.59105 22.62332 22.63004 22.66745 22.67566 22.67644 22.69728 22.70490 22.71575 41.56044 41.58623</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="180">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="180">-18.75295 -18.73919 -9.97517 -9.96205 -9.90598 -9.90021 -9.89840 -9.89753 -9.89570 -9.89384 -9.88908 -9.88706 -9.88648 -9.88195 -0.93670 -0.92317 -0.75430 -0.73149 -0.69730 -0.68053 -0.66336 -0.61599 -0.58683 -0.55208 -0.53247 -0.51229 -0.49521 -0.46541 -0.42895 -0.42756 -0.41842 -0.40658 -0.39802 -0.38823 -0.37474 -0.36689 -0.36267 -0.35238 -0.34533 -0.33808 -0.32618 -0.31984 -0.31214 -0.30275 -0.29820 -0.28829 -0.28430 -0.27920 -0.27178 -0.27004 -0.26223 -0.25264 -0.21496 -0.18147 -0.05420 0.03867 0.08252 0.08574 0.08708 0.09899 0.10479 0.11276 0.11768 0.12219 0.12332 0.13175 0.13612 0.14378 0.15398 0.16033 0.16146 0.16881 0.17108 0.17766 0.18206 0.18862 0.19364 0.20209 0.20410 0.21009 0.21378 0.21806 0.22016 0.23377 0.24340 0.24697 0.25852 0.26632 0.27966 0.28381 0.29073 0.30553 0.30867 0.32012 0.32945 0.33298 0.34609 0.34940 0.35272 0.36618 0.37158 0.39454 0.40346 0.40524 0.42372 0.43200 0.44497 0.45095 0.45401 0.46404 0.47125 0.49147 0.50040 0.50884 0.52196 0.54134 0.54712 0.56086 0.57243 0.57423 0.59378 0.63762 0.68239 0.70886 0.72863 0.74724 0.77992 0.79692 0.80442 0.83430 0.84336 0.87047 0.90763 0.92789 0.94091 0.95221 0.97222 0.98236 0.98609 1.00812 1.01999 1.03960 1.05646 1.09131 1.10560 1.11178 1.12785 1.13242 1.14599 1.14847 1.16802 1.17315 1.18566 1.18966 1.21788 1.22928 1.24040 1.27270 1.36585 1.41236 1.41907 1.44589 1.49399 1.52486 1.75592 1.77534 22.43085 22.52272 22.54261 22.59105 22.62332 22.63004 22.66745 22.67566 22.67644 22.69728 22.70490 22.71575 41.56044 41.58623</array>
                        <matrix cols="180"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="180">0.58057 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03216 -0.11985 0.03449 -0.00581 0.02003 0.00956 0.01376 0.00282 0.00839 -0.00013 0.00955 -0.00223 0.00366 0.00463 -0.00639 -0.01260 -0.02300 0.00367 0.00445 0.00601 0.00522 0.01616 -0.00449 -0.01978 0.01173 0.00093 -0.00462 0.00467 -0.01020 0.00960 0.01006 0.00900 -0.01830 -0.01330 -0.00821 0.00970 -0.01536 -0.01881 -0.00049 0.00378 -0.00294 0.04514 0.01714 -0.01513 0.01461 0.01828 0.00560 0.00108 0.00187 0.00951 0.00604 -0.00107 0.00751 0.00629 -0.00641 0.01076 0.00356 0.00181 0.00401 -0.00442 -0.00110 -0.00233 -0.00476 0.00265 -0.00907 -0.00316 0.00061 0.00351 0.00882 0.00725 -0.00229 -0.00519 -0.00607 0.00068 0.00414 0.00245 0.00304 0.01287 -0.00398 -0.00247 0.01034 0.01363 -0.00101 -0.00534 0.00115 -0.00117 -0.00350 -0.00859 0.00439 0.00894 0.00077 0.00466 -0.00327 -0.00068 -0.00985 -0.01148 0.00992 -0.00587 -0.00662 0.00441 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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">1.13237 0.85939 0.94398 0.94063 1.33851 1.08861 1.00438 0.52819 0.31624 0.29600 1.13254 0.85912 0.97739 0.86613 1.31942 1.00237 1.04367 0.42994 0.32887 0.23282 1.17455 0.81385 0.74095 0.51607 0.89320 0.87995 0.70013 0.00469 0.05938 -0.06526 1.17430 0.81396 0.72202 0.62807 0.87576 0.85736 0.90091 0.04812 0.02094 0.14540 1.17431 0.81411 0.72221 0.63594 0.86363 0.89119 0.90259 0.07396 0.17285 0.24204 1.17427 0.81418 0.72140 0.65019 0.83846 0.88722 0.93696 0.07123 0.15101 0.20892 1.17430 0.81411 0.72112 0.66124 0.86880 0.88314 0.90577 0.04496 0.18478 0.22406 1.17428 0.81423 0.72219 0.62830 0.87655 0.86061 0.92189 0.13086 0.06867 0.18277 1.17430 0.81424 0.72261 0.62567 0.88876 0.87051 0.89582 0.14088 0.09760 0.17871 1.17427 0.81421 0.71943 0.65529 0.85186 0.91937 0.89115 0.04841 0.18485 0.15748 1.17471 0.81369 0.79377 0.39243 0.89986 0.70910 0.81619 0.06027 0.13882 0.04175 1.17432 0.81424 0.72537 0.61834 0.88482 0.88066 0.88244 0.16694 0.13619 0.12982 1.17428 0.81413 0.72633 0.65257 0.88282 0.88437 0.90944 0.16423 0.13959 0.17156 1.17430 0.81425 0.72370 0.62650 0.91166 0.85767 0.88509 0.15415 0.06235 0.15780 0.51585 0.28579 0.51287 0.28553 0.51407 0.28528 0.50791 0.22917 0.51485 0.28938 0.51443 0.28332 0.51336 0.28562 0.51482 0.29160 0.51161 0.27478 0.51477 0.27484 0.51410 0.30006 0.51140 0.22566 0.51570 0.27765 0.51357 0.28364 0.51498 0.28407 0.50861 0.25381 0.50584 0.27770 0.51346 0.28190 0.51648 0.28847 0.49071 0.18218</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.448299 -0.192261 0.282500 -0.186846 -0.492838 -0.453860 -0.482273 -0.380358 -0.409093 -0.416311 0.159405 -0.413151 -0.519316 -0.367477 0.198358 0.201600 0.200649 0.262926 0.195778 0.202247 0.201021 0.193576 0.213614 0.210392 0.185844 0.262940 0.206650 0.202792 0.200948 0.237585 0.216469 0.204633 0.195053 0.327104</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">-4.57114604e-02 1.16777073e+00 1.30586692e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1162 2.9682 3.3192</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4543</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.8941 -84.8198 -90.1808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7054 -2.0403 -8.5231</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7374 0.8118 -4.5493 0.7054 -2.0403 -8.5231</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.8681 7.2953 -4.5573 5.3982 -4.9307 -4.7962 2.1744 12.1376 -1.1690 2.1406</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2166.2717 -973.2360 -479.0927 16.4470 3.3967 9.4032 -46.0427 -3.5936 -25.5847 -520.3111 -443.3139 -243.3817 -3.6554 -16.6533 5.6264</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">-618.8969642</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.025E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.274E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.778701,0.6035589,-3.3822599,0.5244575,-1.5169076,-6.336745</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0457115 1.1677707 1.3058669</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.85919275"
                        y3="0.77403279"
                        z3="-1.61983872">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000079389 0.000097995 -0.000401836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002364 0.000245091 0.000475019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000080777 0.000099935 0.000420761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000087965 0.000018414 -0.000115676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000068457 0.000066898 -0.000081532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000098194 0.000081332 0.000072291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000241095 -0.000116752 -0.000117790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009885 -0.000075551 0.000044028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000044819 0.000027550 -0.000090684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000138168 -0.000020358 0.000106236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000053289 -0.000282755 -0.000613055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000064586 -0.000030191 -0.000070961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000163849 0.000247838 0.000168710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000052706 -0.000200785 0.000059641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000052131 -0.000020607 -0.000013280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014175 0.000013681 0.000062490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009895 -0.000022161 0.000033677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012912 -0.000034265 0.000019501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011955 -0.000028527 -0.000063634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000067414 -0.000010808 0.000072749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000101566 0.000077292 0.000044130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000053764 0.000015497 -0.000021927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016376 0.000018003 0.000003113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000031891 -0.000027706 0.000020120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000027692 -0.000021443 0.000019233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016900 0.000045671 -0.000044360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008844 -0.000007678 -0.000061331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000035112 0.000006114 0.000028018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000079980 0.000052114 0.000014005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000049977 -0.000071078 -0.000035655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000166600 -0.000088838 -0.000079750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000050180 0.000073277 0.000069195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002618 0.000034857 0.000012301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000081270 -0.000162056 0.000066254</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.68641714"
                        y3="-1.8982191"
                        z3="-1.46772515"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.63518932"
                        y3="0.85679363"
                        z3="-0.15673841"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.41399702"
                        y3="-0.62674303"
                        z3="0.31168749"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.91001722"
                        y3="1.42766836"
                        z3="0.53179966"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.69039422"
                        y3="-1.48122826"
                        z3="0.06307711"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.55777655"
                        y3="1.81715328"
                        z3="0.12298334"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.16913389"
                        y3="0.57107109"
                        z3="0.2852569"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.93489308"
                        y3="-0.8820728"
                        z3="0.75011998"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.89692455"
                        y3="1.46071675"
                        z3="-0.57833317"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.79097968"
                        y3="-1.33646823"
                        z3="-0.34382691"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.99831822"
                        y3="0.93284083"
                        z3="0.37702557"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.08381119"
                        y3="-1.49066614"
                        z3="0.4699951"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.57140444"
                        y3="-0.25752127"
                        z3="1.26553284"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.22555514"
                        y3="-0.56650627"
                        z3="1.40359775"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.72160895"
                        y3="1.50653876"
                        z3="1.62239323"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.07222007"
                        y3="2.46258953"
                        z3="0.16358902"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.84337101"
                        y3="-1.54720604"
                        z3="-1.02810997"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.50982808"
                        y3="-2.51082265"
                        z3="0.42850223"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.22661857"
                        y3="2.82511304"
                        z3="-0.20569905"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.70334462"
                        y3="1.89948226"
                        z3="1.21893178"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.03451454"
                        y3="1.01695018"
                        z3="0.81247138"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.40221235"
                        y3="0.57225712"
                        z3="-0.79688584"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.82160219"
                        y3="-1.50477497"
                        z3="0.5234855"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.80260642"
                        y3="-0.90088322"
                        z3="1.8528978"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.69672858"
                        y3="0.73042857"
                        z3="-1.38460912"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.2971734"
                        y3="2.35775508"
                        z3="-1.08908653"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.8792272"
                        y3="0.63533732"
                        z3="-0.22741352"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.3324901"
                        y3="1.75968497"
                        z3="1.03653878"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.86854295"
                        y3="-1.85258002"
                        z3="-0.2198001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.88556042"
                        y3="-2.31587042"
                        z3="1.18965663"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.43204222"
                        y3="-0.56569997"
                        z3="1.8914342"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.78475417"
                        y3="0.06553469"
                        z3="1.97602234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.00407775"
                        y3="1.69471514"
                        z3="-1.96013215"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H20O2/c13-11-7-2-1-4-8-12(14)9-5-3-6-10(11)12/h10,14H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,9,10,8,6,13,7,5,4,11,3,2,1/CRV:11.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s5;s6s8;s7;s2s4;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282173</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H20O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.85919"
                        y3="0.77403"
                        z3="-1.61984"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.68642"
                        y3="-1.89822"
                        z3="-1.46773"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.63519"
                        y3="0.85679"
                        z3="-0.15674"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4140"
                        y3="-0.62674"
                        z3="0.31169"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.91002"
                        y3="1.42767"
                        z3="0.5318"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.69039"
                        y3="-1.48123"
                        z3="0.06308"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.55778"
                        y3="1.81715"
                        z3="0.12298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.16913"
                        y3="0.57107"
                        z3="0.28526"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.93489"
                        y3="-0.88207"
                        z3="0.75012"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.89693"
                        y3="1.46072"
                        z3="-0.57833"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.79098"
                        y3="-1.33647"
                        z3="-0.34383"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.99832"
                        y3="0.93284"
                        z3="0.37703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.08381"
                        y3="-1.49067"
                        z3="0.4700"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5714"
                        y3="-0.25752"
                        z3="1.26553"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.22556"
                        y3="-0.56651"
                        z3="1.4036"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.72161"
                        y3="1.50654"
                        z3="1.62239"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.07222"
                        y3="2.46259"
                        z3="0.16359"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.84337"
                        y3="-1.54721"
                        z3="-1.02811"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.50983"
                        y3="-2.51082"
                        z3="0.4285"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.22662"
                        y3="2.82511"
                        z3="-0.2057"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.70335"
                        y3="1.89948"
                        z3="1.21893"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.03451"
                        y3="1.01695"
                        z3="0.81247"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.40221"
                        y3="0.57226"
                        z3="-0.79689"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.8216"
                        y3="-1.50478"
                        z3="0.52349"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.80261"
                        y3="-0.90088"
                        z3="1.8529"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.69673"
                        y3="0.73043"
                        z3="-1.38461"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.29717"
                        y3="2.35776"
                        z3="-1.08909"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.87923"
                        y3="0.63534"
                        z3="-0.22741"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.33249"
                        y3="1.75969"
                        z3="1.03654"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.86854"
                        y3="-1.85258"
                        z3="-0.2198"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.88556"
                        y3="-2.31587"
                        z3="1.18966"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.43204"
                        y3="-0.5657"
                        z3="1.89143"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.78475"
                        y3="0.06554"
                        z3="1.97602"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.00408"
                        y3="1.69472"
                        z3="-1.96013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <formula concise="C12H20O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H20O2/c13-11-7-2-1-4-8-12(14)9-5-3-6-10(11)12/h10,14H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,9,10,8,6,13,7,5,4,11,3,2,1/CRV:11.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s5;s6s8;s7;s2s4;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1456.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=000282173-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=3GB</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">000282173</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000593 0.000129 0.017475 0.004442</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.003064e-06</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">1001.5910049492</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.859193"
                                 y3="0.774033"
                                 z3="-1.619839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.686417"
                                 y3="-1.898219"
                                 z3="-1.467725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.635189"
                                 y3="0.856794"
                                 z3="-0.156738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.413997"
                                 y3="-0.626743"
                                 z3="0.311687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.910017"
                                 y3="1.427668"
                                 z3="0.5318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.690394"
                                 y3="-1.481228"
                                 z3="0.063077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.557777"
                                 y3="1.817153"
                                 z3="0.122983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.169134"
                                 y3="0.571071"
                                 z3="0.285257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.934893"
                                 y3="-0.882073"
                                 z3="0.75012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.896925"
                                 y3="1.460717"
                                 z3="-0.578333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.79098"
                                 y3="-1.336468"
                                 z3="-0.343827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.998318"
                                 y3="0.932841"
                                 z3="0.377026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.083811"
                                 y3="-1.490666"
                                 z3="0.469995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.571404"
                                 y3="-0.257521"
                                 z3="1.265533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.225555"
                                 y3="-0.566506"
                                 z3="1.403598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.721609"
                                 y3="1.506539"
                                 z3="1.622393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.07222"
                                 y3="2.46259"
                                 z3="0.163589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.843371"
                                 y3="-1.547206"
                                 z3="-1.02811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.509828"
                                 y3="-2.510823"
                                 z3="0.428502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.226619"
                                 y3="2.825113"
                                 z3="-0.205699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.703345"
                                 y3="1.899482"
                                 z3="1.218932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.034515"
                                 y3="1.01695"
                                 z3="0.812471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.402212"
                                 y3="0.572257"
                                 z3="-0.796886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.821602"
                                 y3="-1.504775"
                                 z3="0.523485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.802606"
                                 y3="-0.900883"
                                 z3="1.852898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.696729"
                                 y3="0.730429"
                                 z3="-1.384609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.297173"
                                 y3="2.357755"
                                 z3="-1.089087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.879227"
                                 y3="0.635337"
                                 z3="-0.227414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.33249"
                                 y3="1.759685"
                                 z3="1.036539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.868543"
                                 y3="-1.85258"
                                 z3="-0.2198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.88556"
                                 y3="-2.31587"
                                 z3="1.189657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.432042"
                                 y3="-0.5657"
                                 z3="1.891434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.784754"
                                 y3="0.065535"
                                 z3="1.976022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.004078"
                                 y3="1.694715"
                                 z3="-1.960132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O2/c13-11-7-2-1-4-8-12(14)9-5-3-6-10(11)12/h10,14H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,9,10,8,6,13,7,5,4,11,3,2,1/CRV:11.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s5;s6s8;s7;s2s4;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.090789 0.000000 1.482461 3.324970 0.000000 2.427172 2.448238 1.571378 0.000000 2.482140 4.669164 1.557295 2.550908 0.000000 2.934161 2.857703 2.574514 1.556002 2.954592 0.000000 2.476556 4.043623 1.556824 2.636775 2.531568 3.992140 0.000000 3.001068 4.902613 2.588025 3.004370 1.542698 2.539285 3.933055 0.000000 3.559203 4.366380 3.022365 2.571446 2.536324 1.542658 4.458460 1.543565 0.000000 3.025303 3.679511 2.637056 3.238825 3.965639 4.683514 1.553128 5.215574 5.531719 0.000000 2.967405 1.260811 2.622853 1.544467 3.962645 2.518679 3.196501 4.440378 3.909645 3.017010 0.000000 4.346617 4.094251 3.673290 3.752395 4.935642 5.283021 2.608215 6.178735 6.215795 1.550623 3.246804 0.000000 4.261167 2.423545 3.646412 2.647729 4.946833 3.796089 3.659353 5.646089 5.063225 3.137607 1.535414 2.591978 0.000000 4.599834 3.703480 3.680597 3.155751 4.843693 4.594157 3.108760 5.882285 5.565521 2.609043 2.631364 1.545530 1.546375 0.000000 3.367449 3.293880 2.151332 1.109688 2.752122 2.186199 2.816987 3.348048 2.804840 3.541554 2.163257 3.700709 2.656851 2.817359 0.000000 3.434006 5.190356 2.183526 2.824658 1.109555 3.370340 2.745963 2.181367 2.817514 4.235455 4.273384 4.915056 4.979205 4.655021 2.565846 0.000000 2.739211 5.411831 2.178589 3.509361 1.110384 3.963533 2.708343 2.189947 3.503569 4.160326 4.784164 5.300570 5.744102 5.493317 3.758087 1.779065 0.000000 2.589768 2.591582 2.828110 2.164583 3.359708 1.103832 4.290622 2.823062 2.189960 4.820759 2.729919 5.618451 4.203602 5.139487 3.080958 4.045411 4.189389 0.000000 3.925469 2.965544 3.528221 2.182716 3.960118 1.107342 4.806216 3.503125 2.187939 5.328491 2.696168 5.673169 3.735864 4.736501 2.525973 4.196358 5.012115 1.778068 0.000000 2.717666 4.910600 2.149277 3.548716 2.657437 4.721414 1.110712 4.105226 4.965076 2.188688 4.201945 3.406256 4.746754 4.143087 3.781187 2.979287 2.356365 4.906974 5.647094 0.000000 3.430274 4.651983 2.184340 2.907466 2.743068 4.300603 1.108635 4.199109 4.603652 2.201661 3.594617 2.628707 3.736268 2.853853 2.641601 2.489495 3.022350 4.838865 4.997370 1.764549 0.000000 4.007220 5.998725 3.538422 4.007576 2.181962 3.506763 4.712204 1.107089 2.195301 6.108457 5.491903 7.046803 6.621128 6.742975 4.167126 2.499041 2.522206 3.842362 4.355073 4.739556 4.836465 0.000000 2.680468 4.823916 2.854324 3.405285 2.173426 2.808319 4.251757 1.106960 2.174095 5.377544 4.629401 6.517275 5.996423 6.373868 4.028655 3.090343 2.502948 2.641131 3.819434 4.311992 4.762420 1.785382 0.000000 4.308442 4.943880 4.024045 3.525276 3.500493 2.180499 5.511313 2.188973 1.106966 6.535266 4.696432 7.243944 5.905672 6.555670 3.819228 3.832177 4.350844 2.514487 2.522985 5.972247 5.705064 2.547144 2.496664 0.000000 4.317650 4.918790 3.438861 2.855860 2.822085 2.185698 4.655373 2.181396 1.110843 5.794276 4.234288 6.260308 5.112469 5.444162 2.637209 2.649031 3.834081 3.104524 2.508403 5.224660 4.531628 2.505628 3.090473 1.780555 0.000000 2.567094 2.817344 2.638461 3.028944 4.143354 4.296490 2.179682 5.146889 5.348752 1.106110 2.485090 2.199651 2.919358 2.960465 3.626474 4.618381 4.427446 4.224573 4.906638 2.817579 3.021907 6.144625 5.135137 6.252115 5.778118 0.000000 3.571067 4.566313 3.423581 4.268470 4.603562 5.653845 2.187890 5.912831 6.422903 1.107134 4.058487 2.161359 4.157716 3.529746 4.596622 4.922124 4.546623 5.691796 6.363913 2.299128 2.842051 6.745662 5.979663 7.413429 6.729171 1.759561 0.000000 4.940719 4.260436 4.520397 4.507244 5.892329 5.965309 3.542809 7.067273 7.049137 2.175757 3.665902 1.108989 2.868760 2.176347 4.577539 5.962394 6.237905 6.176790 6.274589 4.258772 3.711631 7.990889 7.303946 8.027870 7.164814 2.472133 2.492408 0.000000 5.059453 5.162684 4.240472 4.500735 5.277203 6.056444 2.921801 6.651943 6.807423 2.181293 4.236844 1.109189 3.527740 2.168135 4.266800 5.094234 5.519693 6.479803 6.484982 3.510659 2.639169 7.407741 7.080088 7.880416 6.736799 3.097909 2.438822 1.777824 0.000000 4.770243 2.514175 4.429540 3.544041 5.844618 4.582775 4.350182 6.525543 5.963430 3.471387 2.144300 2.851598 1.105714 2.199709 3.723285 5.978867 6.571059 4.790486 4.474786 5.372222 4.564647 7.546655 6.747980 6.740288 6.112588 3.066246 4.336940 2.685381 3.852544 0.000000 4.997443 2.945175 4.269983 2.985288 5.371523 3.840997 4.470199 5.890866 5.048340 4.169955 2.123419 3.528842 1.112735 2.170931 2.750064 5.273494 6.288920 4.406162 3.485115 5.579320 4.378091 6.804208 6.344144 5.802875 4.941759 3.992799 5.215829 3.833069 4.327494 1.779737 0.000000 5.704263 4.538503 4.770835 4.158286 5.861716 5.515472 4.131199 6.888220 6.476152 3.544390 3.544811 2.174206 2.166513 1.107892 3.689987 5.561176 6.515588 6.108770 5.508698 5.115693 3.738338 7.708334 7.431624 7.441001 6.243770 3.927304 4.326433 2.476284 2.479551 2.535922 2.438687 0.000000 4.519142 4.113644 3.321277 2.843196 4.194343 4.257756 2.829734 5.258827 4.967481 2.912704 2.887022 2.186720 2.186164 1.108142 2.183687 3.807378 4.889482 4.978859 4.459452 3.847462 2.259644 6.010236 5.903423 6.000580 4.689669 3.426904 3.861572 3.092996 2.479568 3.110530 2.509905 1.766117 0.000000 0.992193 4.001176 2.022479 3.301291 2.664914 3.827665 2.606482 3.315391 4.208723 3.221792 3.875919 4.697013 5.058382 5.196173 4.127214 3.658517 2.498149 3.476080 4.862911 2.422901 3.614370 4.162961 2.892075 4.933916 4.950862 2.924967 3.478017 5.288786 5.271630 5.532563 5.861397 6.294696 5.091672 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H20O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.86596"
                                 y3="-0.755353"
                                 z3="1.619324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.665188"
                                 y3="1.926283"
                                 z3="1.487431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.624303"
                                 y3="-0.835531"
                                 z3="0.158891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.406578"
                                 y3="0.649704"
                                 z3="-0.30576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.887497"
                                 y3="-1.41349"
                                 z3="-0.545009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.690934"
                                 y3="1.49628"
                                 z3="-0.071495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.577633"
                                 y3="-1.788455"
                                 z3="-0.107543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.154563"
                                 y3="-0.564696"
                                 z3="-0.312607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.923648"
                                 y3="0.890223"
                                 z3="-0.773566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.906283"
                                 y3="-1.424554"
                                 z3="0.609724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.786321"
                                 y3="1.366118"
                                 z3="0.364406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.015611"
                                 y3="-0.889253"
                                 z3="-0.332229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.087662"
                                 y3="1.528782"
                                 z3="-0.43406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.591985"
                                 y3="0.299265"
                                 z3="-1.224769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.204973"
                                 y3="0.591523"
                                 z3="-1.395429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.685829"
                                 y3="-1.490306"
                                 z3="-1.633375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.047767"
                                 y3="-2.449679"
                                 z3="-0.179526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.857103"
                                 y3="1.560417"
                                 z3="1.017871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.512303"
                                 y3="2.527251"
                                 z3="-0.433981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.248723"
                                 y3="-2.798667"
                                 z3="0.21645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.736548"
                                 y3="-1.868983"
                                 z3="-1.20177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.010992"
                                 y3="-1.015333"
                                 z3="-0.85029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.400315"
                                 y3="-0.568197"
                                 z3="0.766723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.816694"
                                 y3="1.507384"
                                 z3="-0.556879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.778542"
                                 y3="0.910757"
                                 z3="-1.8747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.692238"
                                 y3="-0.696164"
                                 z3="1.414157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.30591"
                                 y3="-2.319596"
                                 z3="1.12445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.887555"
                                 y3="-0.58696"
                                 z3="0.282743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.36248"
                                 y3="-1.713515"
                                 z3="-0.98841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.862047"
                                 y3="1.894833"
                                 z3="0.265181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.892899"
                                 y3="2.353383"
                                 z3="-1.155364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.458037"
                                 y3="0.613147"
                                 z3="-1.840283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.815691"
                                 y3="-0.027922"
                                 z3="-1.944695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.009275"
                                 y3="-1.677176"
                                 z3="1.957182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O2/c13-11-7-2-1-4-8-12(14)9-5-3-6-10(11)12/h10,14H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,9,10,8,6,13,7,5,4,11,3,2,1/CRV:11.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s5;s6s8;s7;s2s4;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0697303 0.5637910 0.4706261</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7446 LenP2D= 25410.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="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= 180 180 180 180 180 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-618.529697386180</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.657893528422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128196142243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.795235848368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137342319946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.855037375603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.940198472766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.784309984877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.929272609275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896657169327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112347184449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896589491662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000067677665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896772801105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183309443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896779928830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007127725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896956304099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176375269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896956765555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000461456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896956543432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000222124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896957065396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000521964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896957074872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896957075437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896957075486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.896957075489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-618.896957075</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.156806246404e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.445164801432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.208996214767e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=135773257.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118282 IEndB=      118282 NGot=   402653184 MDV=   269844708</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269844708 LenY=   269811867</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652660 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=135664846.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.30D+02 3.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 1.25D+01 6.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 3.30D-02 1.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 1.12D-05 2.18D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 6.71D-10 2.26D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 3.41D-14 1.96D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 456 with 105 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 127.75 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">144.232 -0.312 125.895 1.383 0.546 113.137</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">201.343 -2.074 204.714 5.590 13.371 222.863</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">PT2030.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T05:31:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.75296 -18.73919 -9.97517 -9.96205 -9.90598 -9.90021 -9.89840 -9.89753 -9.89570 -9.89384 -9.88908 -9.88706 -9.88648 -9.88195 -0.93670 -0.92317 -0.75430 -0.73149 -0.69730 -0.68053 -0.66336 -0.61599 -0.58683 -0.55208 -0.53247 -0.51229 -0.49521 -0.46541 -0.42895 -0.42756 -0.41842 -0.40658 -0.39802 -0.38823 -0.37474 -0.36689 -0.36267 -0.35237 -0.34533 -0.33808 -0.32618 -0.31984 -0.31214 -0.30275 -0.29820 -0.28829 -0.28430 -0.27920 -0.27178 -0.27004 -0.26223 -0.25265 -0.21496 -0.18147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.05420 0.03867 0.08252 0.08573 0.08708 0.09899 0.10479 0.11276 0.11768 0.12219 0.12332 0.13175 0.13612 0.14378 0.15398 0.16033 0.16146 0.16881 0.17108 0.17766 0.18206 0.18862 0.19364 0.20209 0.20410 0.21009 0.21378 0.21806 0.22016 0.23377 0.24340 0.24697 0.25852 0.26632 0.27966 0.28381 0.29072 0.30553 0.30867 0.32012 0.32945 0.33298 0.34609 0.34940 0.35272 0.36618 0.37158 0.39454 0.40346 0.40524 0.42373 0.43200 0.44497 0.45095 0.45401 0.46404 0.47125 0.49147 0.50040 0.50883 0.52196 0.54133 0.54712 0.56086 0.57243 0.57423 0.59378 0.63762 0.68239 0.70886 0.72863 0.74724 0.77992 0.79691 0.80442 0.83430 0.84336 0.87047 0.90763 0.92789 0.94091 0.95221 0.97222 0.98236 0.98609 1.00813 1.01999 1.03960 1.05646 1.09131 1.10560 1.11178 1.12784 1.13242 1.14599 1.14848 1.16802 1.17315 1.18566 1.18966 1.21788 1.22928 1.24040 1.27270 1.36585 1.41236 1.41907 1.44589 1.49399 1.52486 1.75592 1.77534 22.43085 22.52272 22.54261 22.59105 22.62332 22.63004 22.66745 22.67566 22.67644 22.69728 22.70490 22.71575 41.56044 41.58623</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.448294 -0.192253 0.282465 -0.186783 -0.492881 -0.453879 -0.482234 -0.380321 -0.409086 -0.416317 0.159385 -0.413144 -0.519334 -0.367465 0.198342 0.201608 0.200655 0.262931 0.195780 0.202235 0.201016 0.193570 0.213603 0.210390 0.185841 0.262941 0.206648 0.202790 0.200947 0.237587 0.216470 0.204631 0.195049 0.327106</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.121188 -0.192253 0.282465 0.011558 -0.090617 0.004832 -0.078982 0.026852 -0.012855 0.053272 0.159385 -0.009408 -0.065277 0.032215</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.80631485e-02 -1.16638109e+00 -1.30614616e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.44232491e+02 -3.11962110e-01 1.25895280e+02 1.38323463e+00 5.45521388e-01 1.13136889e+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">-10.7096 0.0006 0.0007 0.0010 6.8192 18.9825 80.6481 96.5838 110.1672</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        id="a19"
                        x3="1.509828"
                        y3="-2.510823"
                        z3="0.428502"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.226619"
                        y3="2.825113"
                        z3="-0.205699"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.703345"
                        y3="1.899482"
                        z3="1.218932"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.034515"
                        y3="1.01695"
                        z3="0.812471"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.402212"
                        y3="0.572257"
                        z3="-0.796886"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.821602"
                        y3="-1.504775"
                        z3="0.523485"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.802606"
                        y3="-0.900883"
                        z3="1.852898"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.696729"
                        y3="0.730429"
                        z3="-1.384609"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.297173"
                        y3="2.357755"
                        z3="-1.089087"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.879227"
                        y3="0.635337"
                        z3="-0.227414"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.33249"
                        y3="1.759685"
                        z3="1.036539"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.868543"
                        y3="-1.85258"
                        z3="-0.2198"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.88556"
                        y3="-2.31587"
                        z3="1.189657"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.432042"
                        y3="-0.5657"
                        z3="1.891434"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.784754"
                        y3="0.065535"
                        z3="1.976022"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.004078"
                        y3="1.694715"
                        z3="-1.960132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H20O2/c13-11-7-2-1-4-8-12(14)9-5-3-6-10(11)12/h10,14H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,9,10,8,6,13,7,5,4,11,3,2,1/CRV:11.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s5;s6s8;s7;s2s4;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
