<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263388</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.27015"
                        y3="0.14412"
                        z3="-1.96297"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.95632"
                        y3="1.5191"
                        z3="1.11259"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.66933"
                        y3="1.51831"
                        z3="-1.13141"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.60461"
                        y3="-0.57875"
                        z3="-0.76423"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.72408"
                        y3="-1.30149"
                        z3="-0.39041"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.72002"
                        y3="-1.57837"
                        z3="-1.13334"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.47909"
                        y3="-2.38734"
                        z3="0.67311"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92401"
                        y3="-2.65119"
                        z3="-0.06324"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.60756"
                        y3="-3.37717"
                        z3="0.23908"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.04201"
                        y3="0.42456"
                        z3="0.33028"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.80645"
                        y3="-0.31678"
                        z3="0.00215"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2709"
                        y3="1.19095"
                        z3="-0.03347"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3886"
                        y3="0.46857"
                        z3="-1.0100"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.24716"
                        y3="-0.15859"
                        z3="1.32289"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4004"
                        y3="1.37921"
                        z3="-0.70659"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2644"
                        y3="0.75422"
                        z3="1.62413"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.84544"
                        y3="1.52215"
                        z3="0.61306"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.15869"
                        y3="2.32017"
                        z3="0.95303"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.06551"
                        y3="-1.81484"
                        z3="-1.33277"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.44855"
                        y3="-2.05227"
                        z3="-2.10023"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.66782"
                        y3="-1.04397"
                        z3="-1.33457"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.1954"
                        y3="-1.92386"
                        z3="1.63821"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.42674"
                        y3="-2.92983"
                        z3="0.8617"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.68777"
                        y3="-3.37704"
                        z3="-0.40306"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.32974"
                        y3="-2.19678"
                        z3="0.86122"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.7642"
                        y3="-4.1336"
                        z3="1.03108"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.27329"
                        y3="-3.93931"
                        z3="-0.65477"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.2106"
                        y3="1.1511"
                        z3="0.50814"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.17125"
                        y3="-0.10323"
                        z3="1.2998"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.02142"
                        y3="0.72087"
                        z3="-2.25345"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.02113"
                        y3="0.37571"
                        z3="-2.03598"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.80641"
                        y3="-0.74173"
                        z3="2.12876"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.84356"
                        y3="1.98116"
                        z3="-1.49817"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.60229"
                        y3="0.86402"
                        z3="2.65292"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.63757"
                        y3="2.22907"
                        z3="0.84826"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.87074"
                        y3="3.33992"
                        z3="0.68002"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.6109"
                        y3="2.27482"
                        z3="1.94921"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.80639"
                        y3="1.88159"
                        z3="0.18671"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C15H20O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O3/c1-18-14(16)11-15(17)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,9,8,13,14,7,6,10,11,5,12,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5467.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=000263388.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">000263388</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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="38">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">4 30 12 18 12 5 6 10 7 11 19 8 20 21 9 22 23 9 24 25 26 27 12 28 29 13 14 15 31 16 32 17 33 17 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4392 0.9907 1.3751 1.4536 1.213 1.558 1.5426 1.5479 1.5395 1.515 1.1261 1.5289 1.1105 1.1065 1.5326 1.1076 1.1081 1.5335 1.1071 1.1071 1.1063 1.1076 1.4933 1.1184 1.1114 1.4072 1.4013 1.3947 1.0938 1.3996 1.088 1.4 1.0887 1.3963 1.0884 1.0874 1.0942 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">4 12 1 1 1 5 5 6 4 4 4 7 7 11 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 4 4 4 12 12 28 5 5 13 2 2 3 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 2 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">30 18 5 6 10 6 10 10 7 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 13 14 14 3 10 10 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">111.1246 116.8936 103.571 107.11 109.212 111.9277 111.8394 112.6375 110.9298 111.7108 105.6191 113.149 107.7463 107.248 112.5629 107.9458 110.4812 110.0336 110.6021 104.9014 111.8829 110.338 109.0733 109.5978 109.777 105.9988 110.8326 109.7096 110.2011 110.0217 110.139 105.8177 111.0235 109.8299 110.0204 110.0769 109.8935 105.8695 113.1401 108.8732 109.9915 108.489 111.1319 104.8456 118.1605 122.8384 119.001 121.752 109.2483 128.9987 120.5353 119.2311 120.2156 120.337 120.6782 118.9848 120.1562 119.8768 119.9669 120.3519 119.6622 119.9859 119.6121 120.1201 120.2676 108.8627 102.646 110.2039 111.9797 110.7503 112.0746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">30 30 30 18 18 12 12 12 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 11 11 11 19 19 19 4 4 7 7 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 4 4 28 28 29 29 5 5 14 14 5 5 13 13 11 11 31 31 11 11 32 32 13 13 33 33 14 14 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">4 4 4 12 12 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">5 6 10 3 10 36 37 38 7 11 19 7 11 19 7 11 19 8 20 21 8 20 21 8 20 21 12 28 29 12 28 29 12 28 29 9 22 23 9 22 23 9 22 23 13 14 13 14 13 14 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 2 3 2 3 2 3 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-174.4832 67.0754 -55.1835 -2.1626 177.5173 -71.8456 169.3377 49.8011 -166.4805 66.2681 -50.008 -51.4288 -178.6802 65.0437 76.0401 -51.2113 -167.4874 165.2458 43.6108 -70.5637 52.3793 -69.2556 176.5699 -74.6605 163.7046 49.5301 62.6651 -58.0359 -172.398 176.7042 56.0031 -58.359 -56.209 -176.9101 68.7278 54.2701 -68.0311 175.9174 -179.2705 58.4282 -57.6232 -60.8844 176.8144 60.7629 -71.9895 108.0127 161.9669 -18.031 43.2918 -136.7061 -54.7937 -176.4913 67.3835 65.6473 -56.0504 -172.1756 -178.9175 59.3849 -56.7403 -57.3578 -179.3322 64.5143 65.3654 -56.6089 -172.7624 -178.5993 59.4264 -56.7271 56.8435 178.6738 -65.1027 178.3579 -59.8118 56.4117 -65.3699 56.4604 172.6839 150.4617 -29.8884 -88.6194 91.0304 26.1443 -154.2059 -179.2223 2.3187 0.7757 -177.6833 179.1047 -0.8533 -0.8932 179.1489 -0.1236 179.9767 178.3202 -1.5796 0.3628 -179.6424 -179.6785 0.3163 -0.4177 179.7181 179.482 -0.3823 0.2993 -179.8367 -179.6955 0.1686</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">227</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10137 LenP2D= 33168.</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= 220 RedAO= T EigKep= 8.97D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 12 out of a maximum of 227</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="108">0.00107 0.00362 0.00485 0.00517 0.00599 0.00620 0.00942 0.01508 0.01713 0.01914 0.02034 0.02044 0.02068 0.02083 0.02099 0.02109 0.02115 0.02120 0.02131 0.02137 0.03583 0.03899 0.04087 0.04139 0.04392 0.04639 0.04763 0.04863 0.05275 0.05342 0.05496 0.05596 0.05904 0.06654 0.07162 0.07479 0.07990 0.08017 0.08347 0.08551 0.08957 0.09609 0.09961 0.10166 0.10559 0.12015 0.12981 0.13477 0.15053 0.15779 0.15982 0.15993 0.16000 0.16002 0.16023 0.16029 0.16099 0.16697 0.18197 0.18694 0.20277 0.21935 0.22008 0.23647 0.23911 0.24388 0.26046 0.26495 0.26710 0.27116 0.27554 0.28526 0.28910 0.29368 0.30909 0.31425 0.31525 0.31920 0.32239 0.32567 0.32787 0.32836 0.32876 0.32904 0.32982 0.33000 0.33176 0.33536 0.34261 0.34285 0.34496 0.34783 0.34969 0.35023 0.35117 0.35430 0.37346 0.38626 0.41021 0.41603 0.42422 0.45299 0.45905 0.45996 0.47158 0.49238 0.49822 0.83147</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.63816214D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00163387 0.00000113 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000068 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="217">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="217">2.79007 1.88862 2.62446 2.80978 2.38429 2.97020 2.94067 2.94686 2.93424 2.89811 2.09809 2.91883 2.09323 2.09316 2.91892 2.09551 2.09113 2.91884 2.09175 2.09635 2.09231 2.09662 2.86101 2.09426 2.08256 2.68574 2.68418 2.66768 2.06755 2.67273 2.07051 2.67399 2.07148 2.66942 2.07180 2.07122 2.08353 2.07591 2.08359 1.86856 2.02446 1.84348 1.89054 1.90610 1.91760 1.93743 1.96412 1.94274 1.97367 1.80659 1.98024 1.87547 1.87235 1.99149 1.85619 1.90967 1.90758 1.93531 1.85721 1.96318 1.92897 1.89734 1.89055 1.92571 1.85514 1.92305 1.91136 1.92832 1.92835 1.91396 1.85789 1.93306 1.91902 1.91099 1.92871 1.90490 1.86586 1.97296 1.87996 1.95753 1.87780 1.90177 1.86915 2.08671 2.13780 2.05868 2.13199 1.95297 2.19815 2.11353 2.07111 2.09833 2.11413 2.09738 2.07160 2.09999 2.08894 2.09426 2.09854 2.08938 2.09525 2.08150 2.10131 2.10037 1.92224 1.82615 1.92177 1.94334 1.90680 1.94253 -2.96021 1.26924 -0.87545 -0.03281 3.09564 -1.02662 -3.11685 1.07730 -2.93949 1.09036 -0.92986 -0.90403 3.12582 1.10560 1.27976 -0.97357 -2.99379 2.93867 0.83437 -1.16502 0.93297 -1.17133 3.11246 -1.23542 2.94346 0.94407 1.04243 -1.02971 -3.08218 3.06807 0.99593 -1.05654 -1.05772 -3.12986 1.10086 0.96156 -1.15392 3.09951 -3.07178 1.09593 -0.93383 -1.00503 -3.12051 1.13292 -1.33434 1.80585 2.71489 -0.42810 0.64635 -2.49664 -0.97200 -3.09652 1.14564 1.10337 -1.02115 -3.06217 -3.13780 1.02086 -1.02016 -0.99340 -3.13005 1.10810 1.14390 -0.99275 -3.03778 -3.11527 1.03127 -1.01377 0.97214 3.10313 -1.13298 3.08655 -1.06565 0.98142 -1.15404 0.97695 3.02403 2.56535 -0.58999 -1.64444 1.48340 0.37639 -2.77895 3.14115 0.02174 0.00089 -3.11851 -3.14135 0.01282 -0.00113 -3.13015 -0.00048 -3.14153 3.11859 -0.02247 0.00096 -3.13664 3.13015 -0.00744 0.00027 3.13769 3.14132 -0.00444 -0.00050 -3.13793 3.13708 -0.00035</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="217">0.00021 0.00012 0.00007 -0.00006 0.00006 -0.00016 0.00003 0.00002 0.00004 -0.00003 0.00007 0.00003 -0.00002 -0.00002 0.00006 0.00002 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00003 -0.00006 -0.00004 -0.00004 0.00002 -0.00004 -0.00002 0.00000 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00010 0.00010 0.00005 -0.00019 -0.00004 0.00017 -0.00019 0.00018 -0.00014 -0.00004 0.00019 -0.00002 -0.00006 0.00010 0.00014 -0.00005 -0.00001 -0.00009 0.00002 -0.00003 0.00010 -0.00003 0.00010 -0.00002 -0.00015 -0.00001 -0.00014 0.00003 0.00011 0.00000 -0.00003 0.00004 -0.00007 -0.00004 0.00003 0.00001 -0.00002 0.00010 0.00018 0.00005 -0.00003 0.00007 -0.00030 0.00004 0.00005 -0.00009 0.00003 -0.00018 -0.00011 0.00030 -0.00007 -0.00003 0.00010 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00003 0.00003 0.00008 -0.00007 -0.00006 0.00000 -0.00016 -0.00029 -0.00037 0.00012 0.00015 -0.00013 -0.00007 -0.00013 0.00038 0.00057 0.00035 0.00028 0.00046 0.00025 0.00050 0.00068 0.00046 -0.00016 -0.00009 -0.00003 -0.00020 -0.00014 -0.00008 -0.00022 -0.00015 -0.00009 -0.00055 -0.00078 -0.00084 -0.00062 -0.00085 -0.00091 -0.00041 -0.00064 -0.00070 0.00001 -0.00001 -0.00004 -0.00019 -0.00021 -0.00024 -0.00011 -0.00013 -0.00016 0.00151 0.00130 0.00175 0.00154 0.00178 0.00157 0.00013 0.00021 0.00007 0.00010 0.00017 0.00004 0.00002 0.00009 -0.00004 -0.00029 -0.00022 -0.00034 -0.00027 -0.00021 -0.00032 -0.00037 -0.00031 -0.00042 0.00008 -0.00002 0.00009 0.00002 -0.00008 0.00003 0.00005 -0.00005 0.00007 0.00163 0.00165 0.00184 0.00187 0.00177 0.00180 -0.00001 -0.00011 0.00019 0.00010 0.00002 0.00001 -0.00018 -0.00020 -0.00009 -0.00010 0.00001 -0.00001 0.00007 0.00006 0.00008 0.00007 -0.00003 0.00007 -0.00002 0.00008 0.00004 -0.00006 0.00005 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="217">2.79028 1.88875 2.62453 2.80972 2.38435 2.97004 2.94070 2.94688 2.93428 2.89808 2.09816 2.91886 2.09321 2.09313 2.91897 2.09553 2.09112 2.91886 2.09173 2.09632 2.09229 2.09658 2.86099 2.09425 2.08256 2.68577 2.68412 2.66764 2.06751 2.67275 2.07047 2.67397 2.07147 2.66937 2.07178 2.07120 2.08351 2.07590 2.08355 1.86866 2.02456 1.84353 1.89036 1.90606 1.91777 1.93725 1.96430 1.94260 1.97363 1.80678 1.98022 1.87540 1.87246 1.99163 1.85614 1.90967 1.90749 1.93533 1.85718 1.96328 1.92894 1.89743 1.89053 1.92556 1.85513 1.92291 1.91138 1.92843 1.92835 1.91393 1.85794 1.93299 1.91897 1.91102 1.92872 1.90488 1.86595 1.97314 1.88000 1.95750 1.87787 1.90147 1.86920 2.08676 2.13772 2.05871 2.13180 1.95285 2.19845 2.11346 2.07108 2.09843 2.11413 2.09737 2.07161 2.10004 2.08891 2.09423 2.09853 2.08937 2.09528 2.08150 2.10128 2.10039 1.92226 1.82618 1.92185 1.94327 1.90674 1.94253 -2.96037 1.26895 -0.87582 -0.03269 3.09578 -1.02675 -3.11692 1.07716 -2.93910 1.09093 -0.92950 -0.90375 3.12628 1.10585 1.28026 -0.97289 -2.99333 2.93852 0.83428 -1.16505 0.93277 -1.17147 3.11238 -1.23563 2.94331 0.94398 1.04188 -1.03049 -3.08302 3.06745 0.99508 -1.05745 -1.05812 -3.13049 1.10016 0.96157 -1.15393 3.09946 -3.07196 1.09572 -0.93407 -1.00514 -3.12064 1.13275 -1.33284 1.80715 2.71665 -0.42656 0.64813 -2.49508 -0.97187 -3.09632 1.14571 1.10347 -1.02098 -3.06213 -3.13778 1.02096 -1.02020 -0.99369 -3.13027 1.10776 1.14363 -0.99295 -3.03810 -3.11564 1.03096 -1.01419 0.97222 3.10311 -1.13289 3.08657 -1.06573 0.98146 -1.15398 0.97691 3.02409 2.56698 -0.58834 -1.64260 1.48527 0.37816 -2.77715 3.14114 0.02164 0.00109 -3.11842 -3.14132 0.01283 -0.00132 -3.13035 -0.00057 3.14155 3.11860 -0.02247 0.00103 -3.13658 3.13024 -0.00737 0.00024 3.13776 3.14130 -0.00436 -0.00046 -3.13798 3.13713 -0.00039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000063 0.000013 0.007803 0.001634</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">-1.735059e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">4 30 12 18 12 5 6 10 7 11 19 8 20 21 9 22 23 9 24 25 26 27 12 28 29 13 14 15 31 16 32 17 33 17 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4764 0.9994 1.3888 1.4869 1.2617 1.5718 1.5561 1.5594 1.5527 1.5336 1.1103 1.5446 1.1077 1.1077 1.5446 1.1089 1.1066 1.5446 1.1069 1.1093 1.1072 1.1095 1.514 1.1082 1.102 1.4212 1.4204 1.4117 1.0941 1.4143 1.0957 1.415 1.0962 1.4126 1.0963 1.096 1.1026 1.0985 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">4 12 1 1 1 5 5 6 4 4 4 7 7 11 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 4 4 4 12 12 28 5 5 13 2 2 3 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 2 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">30 18 5 6 10 6 10 10 7 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 13 14 14 3 10 10 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">107.0607 115.9931 105.6239 108.3201 109.2115 109.8706 111.0067 112.5359 111.3105 113.0832 103.5102 113.4596 107.4564 107.2779 114.104 106.3521 109.4163 109.2964 110.8851 106.4101 112.4819 110.522 108.7094 108.3205 110.335 106.2918 110.1826 109.5128 110.4844 110.4862 109.6618 106.4494 110.7562 109.9516 109.4915 110.507 109.1425 106.9056 113.0422 107.7137 112.1582 107.59 108.9633 107.0946 119.5594 122.4871 117.9534 122.1538 111.8968 125.9446 121.0962 118.6659 120.2257 121.1308 120.1711 118.6942 120.3206 119.6873 119.9922 120.2377 119.7129 120.049 119.2612 120.396 120.3423 110.136 104.6305 110.109 111.3452 109.2516 111.2988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">30 30 30 18 18 12 12 12 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 11 11 11 19 19 19 4 4 7 7 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 4 4 28 28 29 29 5 5 14 14 5 5 13 13 11 11 31 31 11 11 32 32 13 13 33 33 14 14 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">4 4 4 12 12 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">5 6 10 3 10 36 37 38 7 11 19 7 11 19 7 11 19 8 20 21 8 20 21 8 20 21 12 28 29 12 28 29 12 28 29 9 22 23 9 22 23 9 22 23 13 14 13 14 13 14 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 2 3 2 3 2 3 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-169.6078 72.7223 -50.1599 -1.8797 177.367 -58.8209 -178.5824 61.7246 -168.4203 62.4731 -53.2768 -51.7973 179.0961 63.3463 73.3249 -55.7817 -171.5316 168.3736 47.806 -66.7506 53.4552 -67.1124 178.3309 -70.7843 168.6481 54.0915 59.727 -58.998 -176.5957 175.7873 57.0623 -60.5354 -60.6027 -179.3277 63.0746 55.0934 -66.1147 177.5886 -175.9998 62.7921 -53.5046 -57.5839 -178.7921 64.9113 -76.4522 103.4675 155.5519 -24.5283 37.0331 -143.0471 -55.6917 -177.4178 65.6404 63.2186 -58.5075 -175.4493 -179.7827 58.4912 -58.4506 -56.9177 -179.3387 63.4895 65.5408 -56.8802 -174.052 -178.4917 59.0873 -58.0845 55.6997 177.7965 -64.915 176.8463 -61.057 56.2315 -66.1214 55.9754 173.2639 146.9837 -33.804 -94.2196 84.9926 21.5656 -159.2222 179.9746 1.2457 0.0512 -178.6777 -179.9859 0.7347 -0.0649 -179.3443 -0.0273 180.0034 178.6819 -1.2874 0.0548 -179.7161 179.3446 -0.4263 0.0153 179.7763 179.9844 -0.2545 -0.0288 -179.7899 179.7414</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.270149"
                                 y3="0.144116"
                                 z3="-1.962968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.956315"
                                 y3="1.519104"
                                 z3="1.112592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.669332"
                                 y3="1.518307"
                                 z3="-1.13141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.604607"
                                 y3="-0.578746"
                                 z3="-0.764232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.724076"
                                 y3="-1.301488"
                                 z3="-0.390405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.720016"
                                 y3="-1.578373"
                                 z3="-1.133341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.479093"
                                 y3="-2.387337"
                                 z3="0.67311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.924007"
                                 y3="-2.651193"
                                 z3="-0.063243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.607559"
                                 y3="-3.37717"
                                 z3="0.239081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.042009"
                                 y3="0.424563"
                                 z3="0.330275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.806454"
                                 y3="-0.316776"
                                 z3="0.002145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.270897"
                                 y3="1.190948"
                                 z3="-0.033465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3886"
                                 y3="0.468574"
                                 z3="-1.009999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.24716"
                                 y3="-0.158593"
                                 z3="1.322885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.400398"
                                 y3="1.379213"
                                 z3="-0.706587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.264402"
                                 y3="0.754221"
                                 z3="1.624128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.845444"
                                 y3="1.522148"
                                 z3="0.613059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.158689"
                                 y3="2.320172"
                                 z3="0.953032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.065508"
                                 y3="-1.814844"
                                 z3="-1.33277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.448547"
                                 y3="-2.052272"
                                 z3="-2.100229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.667815"
                                 y3="-1.043972"
                                 z3="-1.33457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.195399"
                                 y3="-1.923862"
                                 z3="1.638208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.426743"
                                 y3="-2.929826"
                                 z3="0.861699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.687771"
                                 y3="-3.377038"
                                 z3="-0.403061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.329739"
                                 y3="-2.19678"
                                 z3="0.861223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.764198"
                                 y3="-4.133598"
                                 z3="1.031078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.273288"
                                 y3="-3.939311"
                                 z3="-0.654768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.2106"
                                 y3="1.151103"
                                 z3="0.508141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.17125"
                                 y3="-0.103227"
                                 z3="1.299802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.02142"
                                 y3="0.720871"
                                 z3="-2.253448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.021131"
                                 y3="0.375707"
                                 z3="-2.03598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.806414"
                                 y3="-0.74173"
                                 z3="2.128763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.843555"
                                 y3="1.981162"
                                 z3="-1.498166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.602289"
                                 y3="0.864019"
                                 z3="2.65292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.637567"
                                 y3="2.229071"
                                 z3="0.848263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.870738"
                                 y3="3.339922"
                                 z3="0.680015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.610897"
                                 y3="2.27482"
                                 z3="1.94921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.80639"
                                 y3="1.881593"
                                 z3="0.18671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-18-14(16)11-15(17)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,9,8,13,14,7,6,10,11,5,12,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.308729 0.000000 2.887208 2.262279 0.000000 1.439222 3.667966 2.965728 0.000000 2.356100 4.874425 4.473874 1.558044 0.000000 2.399451 4.020823 3.238924 1.542606 2.569476 0.000000 3.730754 5.220676 5.331316 2.551736 1.539529 2.958677 0.000000 3.762706 4.454169 4.368206 2.554846 2.990164 1.528942 2.527197 0.000000 4.166812 5.500289 5.485877 2.972848 2.545184 2.521264 1.532633 1.533453 0.000000 2.435853 2.339788 2.445604 1.547868 2.572487 2.571696 3.215287 3.223826 3.827563 0.000000 2.895923 5.223745 4.968414 2.543458 1.515023 3.913687 2.549373 4.401150 3.905075 2.961586 0.000000 2.970157 1.375111 1.213012 2.538180 3.912736 3.030237 4.567912 3.857884 4.869156 1.493258 4.347331 0.000000 2.842951 5.846120 5.167142 3.180655 2.507520 4.591942 3.825611 5.406281 5.032585 3.683388 1.407162 4.815221 0.000000 4.150338 5.471293 5.745211 3.558815 2.561514 4.877223 2.918145 5.053023 4.436585 3.484821 1.401284 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5459632 0.3063688 0.2452507</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.04610 -0.02385 -0.02358 0.04949 0.07425 0.07551 0.08379 0.10099 0.10297 0.10959 0.11147 0.11832 0.12759 0.13386 0.14269 0.14888 0.15159 0.15376 0.16133 0.16258 0.16403 0.17059 0.17654 0.18374 0.18802 0.19158 0.19536 0.20107 0.20226 0.20621 0.20954 0.22243 0.22849 0.23798 0.24028 0.24395 0.24816 0.25111 0.26229 0.27112 0.27812 0.28329 0.29241 0.29550 0.30304 0.31867 0.32236 0.33393 0.34159 0.34798 0.35613 0.35709 0.36950 0.37685 0.38592 0.38773 0.39318 0.41235 0.41580 0.42205 0.43016 0.43274 0.43569 0.43733 0.44802 0.45281 0.47187 0.48941 0.49557 0.49955 0.50347 0.51272 0.52789 0.53816 0.54967 0.56019 0.56736 0.58204 0.59341 0.62069 0.62992 0.65852 0.66834 0.67586 0.68365 0.69420 0.71076 0.73124 0.73715 0.77459 0.80421 0.80891 0.82493 0.83664 0.85450 0.86450 0.88355 0.88477 0.91663 0.92371 0.94107 0.95568 0.97438 0.97599 0.99849 1.00633 1.02791 1.04924 1.05306 1.05723 1.07540 1.08068 1.10074 1.11011 1.11965 1.13368 1.14512 1.15500 1.17189 1.18109 1.21001 1.21694 1.23129 1.26246 1.31009 1.34591 1.38457 1.41248 1.43825 1.45621 1.51527 1.53685 1.65717 1.73856 1.82008 22.34079 22.43080 22.50705 22.51512 22.57351 22.58116 22.61452 22.62882 22.67404 22.68409 22.69296 22.69997 22.71333 22.74936 22.81802 41.49915 41.55318 41.59947</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="220">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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  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">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.13225 0.85951 0.93388 0.92859 1.17409 1.19430 1.10256 0.40796 0.39363 0.35853 1.13236 0.85929 0.95198 0.87633 1.07728 1.18898 1.17197 0.24843 0.39245 0.35049 1.13243 0.85924 0.96944 0.84172 1.20674 1.09652 1.11516 0.39258 0.37256 0.24884 1.17448 0.81387 0.74175 0.48994 0.89697 0.84367 0.76279 0.02227 -0.00489 -0.07000 1.17427 0.81391 0.71763 0.64516 0.86069 0.87517 0.90524 0.02634 0.06015 0.15507 1.17426 0.81411 0.71995 0.66538 0.89791 0.88305 0.89632 0.17185 0.12334 0.18869 1.17425 0.81418 0.71916 0.64528 0.90511 0.87938 0.88765 0.16232 0.12752 0.15195 1.17427 0.81425 0.72206 0.62041 0.88752 0.88768 0.89407 0.12824 0.12054 0.15221 1.17427 0.81421 0.72109 0.63570 0.86344 0.88739 0.91489 0.06688 0.14501 0.19131 1.17418 0.81403 0.71956 0.69283 0.89118 0.89724 0.92276 0.14285 0.19557 0.15870 1.17436 0.81381 0.75262 0.41576 0.83972 0.83963 0.92103 0.05052 0.04766 -0.26226 1.17458 0.81383 0.80694 0.23002 0.86063 0.78387 0.82428 0.08983 0.12756 0.05862 1.17437 0.81396 0.75521 0.54208 0.84245 0.83307 0.94893 0.09370 0.13051 0.23855 1.17433 0.81398 0.74941 0.54480 0.85570 0.85320 0.92971 0.14994 0.16544 0.15913 1.17438 0.81409 0.75407 0.52051 0.84996 0.84757 0.92648 0.13652 0.18207 0.04891 1.17437 0.81408 0.75253 0.52291 0.84889 0.84038 0.93617 0.12876 0.12072 0.13290 1.17438 0.81413 0.75464 0.52373 0.85788 0.84774 0.91717 0.19289 0.18524 -0.02038 1.17433 0.81430 0.75337 0.66570 0.77191 0.89086 0.98875 0.10568 0.14976 0.19359 0.50501 0.26001 0.50966 0.26265 0.51529 0.25936 0.51711 0.29732 0.51381 0.26690 0.51494 0.28288 0.51574 0.27963 0.51550 0.28028 0.51391 0.28889 0.49613 0.21446 0.50472 0.24801 0.47482 0.16423 0.51172 0.20177 0.52218 0.24545 0.52018 0.25285 0.52062 0.25519 0.52040 0.25117 0.51435 0.24656 0.51488 0.24994 0.51227 0.24519</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0921 -0.1228 2.0042</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8998</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.2081 -101.5875 -108.0564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3917 -2.8951 2.0493</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0759 1.6965 -4.7724 -0.3917 -2.8951 2.0493</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.3566 40.5558 7.9429 -4.8662 54.7635 21.3161 17.5803 10.1822 2.4175 -13.1350</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3537.5278 -1883.3432 -772.5423 -29.3297 -141.6717 -49.5021 -34.7150 -58.8804 -62.6009 -839.0898 -727.5432 -448.3274 42.7280 -58.0985 13.2342</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.322768"
                                 y3="0.273135"
                                 z3="-1.954183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.103022"
                                 y3="1.445976"
                                 z3="1.174412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.609545"
                                 y3="1.661636"
                                 z3="-1.082964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.626321"
                                 y3="-0.537446"
                                 z3="-0.758066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.713442"
                                 y3="-1.274931"
                                 z3="-0.395319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.717783"
                                 y3="-1.579669"
                                 z3="-1.137584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.477696"
                                 y3="-2.384136"
                                 z3="0.665375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.936116"
                                 y3="-2.679627"
                                 z3="-0.075444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.603175"
                                 y3="-3.397905"
                                 z3="0.229655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.076796"
                                 y3="0.405076"
                                 z3="0.399729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.849819"
                                 y3="-0.312153"
                                 z3="-0.029695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.309029"
                                 y3="1.215799"
                                 z3="0.058452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.527891"
                                 y3="0.395273"
                                 z3="-1.059098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.260359"
                                 y3="-0.09098"
                                 z3="1.311981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.578039"
                                 y3="1.289765"
                                 z3="-0.759268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.312197"
                                 y3="0.804102"
                                 z3="1.616694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.976557"
                                 y3="1.499641"
                                 z3="0.582148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.308939"
                                 y3="2.28734"
                                 z3="0.953837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.998525"
                                 y3="-1.776435"
                                 z3="-1.343953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.386551"
                                 y3="-2.046933"
                                 z3="-2.0857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.66648"
                                 y3="-1.054038"
                                 z3="-1.362478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.167684"
                                 y3="-1.938008"
                                 z3="1.632078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.436578"
                                 y3="-2.902514"
                                 z3="0.85602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.690676"
                                 y3="-3.402197"
                                 z3="-0.441189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.346521"
                                 y3="-2.242193"
                                 z3="0.857752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.745625"
                                 y3="-4.160996"
                                 z3="1.019149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.262473"
                                 y3="-3.934317"
                                 z3="-0.679813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.250741"
                                 y3="1.117513"
                                 z3="0.595317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.258546"
                                 y3="-0.145408"
                                 z3="1.336977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.102951"
                                 y3="0.879764"
                                 z3="-2.103012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.20665"
                                 y3="0.250378"
                                 z3="-2.09489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.769812"
                                 y3="-0.62533"
                                 z3="2.133148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.085172"
                                 y3="1.823418"
                                 z3="-1.571448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.613254"
                                 y3="0.953731"
                                 z3="2.660223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.794177"
                                 y3="2.191085"
                                 z3="0.816057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.015594"
                                 y3="3.276858"
                                 z3="0.56598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.775612"
                                 y3="2.368654"
                                 z3="1.944977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.984588"
                                 y3="1.79957"
                                 z3="0.231841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-18-14(16)11-15(17)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,9,8,13,14,7,6,10,11,5,12,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.346663 0.000000 2.813594 2.320727 0.000000 1.476442 3.715169 2.979043 0.000000 2.429053 4.942953 4.487597 1.571762 0.000000 2.458818 4.052004 3.362184 1.556134 2.560211 0.000000 3.816270 5.267867 5.381080 2.579788 1.552734 2.952619 0.000000 3.853746 4.465917 4.507235 2.602014 3.015899 1.544577 2.542168 0.000000 4.280690 5.532177 5.598879 3.026277 2.575090 2.533313 1.544624 1.544584 0.000000 2.475252 2.406076 2.475206 1.559412 2.580596 2.591025 3.204172 3.237224 3.836132 0.000000 2.960803 5.391802 4.989103 2.590860 1.533616 3.944845 2.580495 4.465460 3.950482 3.043665 0.000000 2.980696 1.388803 1.261709 2.563606 3.942711 3.097534 4.592790 3.915526 4.921942 1.513982 4.431526 0.000000 2.990376 6.148148 5.291266 3.302974 2.553901 4.683194 3.860339 5.509078 5.084550 3.888706 1.421232 5.031697 0.000000 4.180066 5.580951 5.702928 3.580132 2.590283 4.903282 2.975660 5.122152 4.506330 3.494978 1.420406 4.915110 2.435165 0.000000 4.204481 6.957018 6.207195 4.584250 3.862130 6.035107 5.013909 6.828587 6.358834 4.877852 2.466812 5.944048 1.411675 2.816524 0.000000 5.123091 6.462403 6.564339 4.790737 3.888972 6.210403 4.370842 6.522614 5.908543 4.572033 2.468840 5.847717 2.818180 1.414350 2.439617 0.000000 5.140184 7.104512 6.795262 5.208876 4.393360 6.698144 5.228066 7.270379 6.714473 5.173753 2.860063 6.313748 2.451928 2.451135 1.415012 1.412598 0.000000 5.329461 1.486870 2.725435 4.946887 6.303515 5.103125 6.694608 5.600042 6.824890 3.781098 6.756848 2.439171 7.373877 6.995737 8.132300 7.792374 8.331150 0.000000 2.513748 5.792131 4.990653 2.125673 1.110264 2.731234 2.162860 3.322196 2.769631 3.479422 2.143851 4.675480 2.671407 3.389243 4.049362 4.558254 4.828169 7.068470 0.000000 2.555708 5.076910 4.031709 2.149212 2.804166 1.107689 3.340290 2.177947 2.792790 3.505090 4.208410 4.011704 4.726641 5.354432 6.127001 6.626791 6.961216 6.046904 2.512359 0.000000 2.757624 3.588378 2.730615 2.189618 3.522508 1.107651 3.970792 2.198278 3.505114 2.785945 4.766934 2.701662 5.401299 5.688053 6.697111 6.933450 7.377858 4.384951 3.735567 1.774008 0.000000 4.241576 4.728459 5.295459 2.881806 2.201785 3.369632 1.108897 2.809199 2.166174 2.925313 2.869578 4.307772 4.272845 2.809496 5.269495 4.172214 5.237108 6.193039 3.094053 4.031052 4.216782 0.000000 4.591001 6.294340 6.400175 3.529076 2.176649 3.959087 1.106578 3.506047 2.190511 4.179163 2.768615 5.623717 3.966615 2.965003 4.976969 4.223219 5.089742 7.743069 2.509946 4.166029 5.017338 1.772746 0.000000 4.626468 5.126888 5.104984 3.545247 4.014397 2.180159 3.507067 1.106905 2.192649 4.219844 5.507613 4.660599 6.483520 6.208906 7.836612 7.613299 8.338299 6.077475 4.131379 2.498379 2.522540 3.822631 4.355073 0.000000 4.281289 3.778248 4.367544 2.911378 3.445164 2.194451 2.834319 1.109341 2.183903 2.971536 4.703392 3.549366 5.864336 5.104644 7.084483 6.471244 7.352455 4.937306 4.031597 3.102190 2.538407 2.648270 3.840295 1.775190 0.000000 5.355467 6.084371 6.464992 4.037678 3.529726 3.501405 2.186071 2.193139 1.107204 4.619781 4.759202 5.681294 5.982859 5.068207 7.181061 6.440123 7.384632 7.367667 3.783179 3.810530 4.360621 2.480220 2.524360 2.547860 2.504141 0.000000 4.396624 6.360379 6.081609 3.417198 2.847047 2.805681 2.181843 2.177289 1.109481 4.545202 4.243171 5.590807 5.164816 5.010305 6.484356 6.364339 7.006412 7.599454 2.586049 2.608120 3.813304 3.084659 2.512005 2.497252 3.093646 1.780812 0.000000 2.686654 2.928949 2.945615 2.170621 2.763114 3.525613 3.577300 4.208169 4.543888 1.108236 2.616666 2.129420 3.313535 2.877444 4.064988 3.719673 4.244555 4.238631 3.700861 4.300190 3.792676 3.253639 4.367566 5.239791 3.968475 5.318572 5.210286 0.000000 3.447113 2.441520 3.308582 2.223197 2.857518 2.896801 2.911613 2.979312 3.497772 1.102043 3.399637 2.142667 4.513382 3.519415 5.463197 4.676698 5.539157 3.920453 3.865489 3.917512 3.177254 2.309683 3.885441 3.977380 2.410364 4.060672 4.406295 1.777836 0.000000 0.999417 3.881030 1.980315 2.011104 3.295180 2.712726 4.562396 4.180247 4.897914 2.547495 3.799758 2.497893 3.808871 4.890437 4.887271 5.773688 5.778904 4.648005 3.470989 2.940456 2.594727 4.848221 5.432376 4.859807 4.478751 5.940104 5.089919 2.839677 3.592869 0.000000 2.533431 6.349048 5.119706 3.230092 2.728513 4.434714 4.189153 5.461282 5.158352 4.126509 2.169977 5.095123 1.094100 3.424351 2.178284 3.912122 3.443801 7.476420 2.476175 4.264835 5.097580 4.778777 4.386526 6.329284 5.971799 6.154136 5.060699 3.745385 4.893051 3.368925 0.000000 4.678932 5.380892 5.895113 3.756102 2.816211 4.875630 2.630079 4.778276 4.116008 3.488503 2.186863 4.932653 3.436095 1.095665 3.911949 2.165399 3.433777 6.842926 3.743015 5.457313 5.664263 2.130965 2.632046 5.850996 4.602726 4.479883 4.795031 3.079784 3.167834 5.335085 4.339816 0.000000 4.688262 7.704047 6.714464 5.332301 4.727749 6.741182 5.976685 7.666248 7.244776 5.704660 3.454630 6.626581 2.174219 3.912674 1.096178 3.435221 2.180505 8.778005 4.747429 6.721892 7.342222 6.305364 5.936505 8.631145 7.987295 8.115479 7.269700 4.898297 6.394570 5.299968 2.505453 5.008122 0.000000 6.103132 6.896253 7.296287 5.646442 4.765730 7.018648 4.995247 7.175004 6.528604 5.235210 3.456562 6.473896 3.914491 2.177040 3.436142 1.096347 2.179082 8.212881 5.506727 7.518366 7.723233 4.614239 4.781600 8.266342 6.998697 6.917614 7.076024 4.384190 5.166578 6.703467 5.008427 2.483852 4.345813 0.000000 6.126654 7.940363 7.661703 6.269334 5.489362 7.774376 6.291848 8.355564 7.791796 6.150730 3.956101 7.209763 3.446332 3.445866 2.184723 2.181973 1.096043 9.104667 5.900325 8.036317 8.422484 6.254578 6.100805 9.428070 8.405074 8.430871 8.082566 5.162604 6.508918 6.709444 4.351466 4.337477 2.517547 2.515267 0.000000 5.386144 2.134269 2.702764 5.271545 6.633752 5.636304 7.228166 6.341559 7.504011 4.112336 6.902094 2.723585 7.332231 7.161455 7.960408 7.804810 8.187383 1.102556 7.370550 6.502770 4.929069 6.769875 8.245905 6.883282 5.773289 8.137551 8.224291 4.340247 4.461799 4.620938 7.413241 7.152204 8.503146 8.245126 8.879950 0.000000 6.278732 2.059773 3.789478 5.741818 6.991596 5.868710 7.198864 6.134329 7.321527 4.463706 7.415012 3.312414 8.140016 7.480332 8.846493 8.244287 8.900166 1.098524 7.831953 6.872372 5.206008 6.563644 8.219632 6.583576 5.323763 7.728797 8.184460 4.884813 4.365767 5.664932 8.340241 7.200135 9.548614 8.537369 9.637783 1.817716 0.000000 5.370407 2.133954 2.718192 5.043416 6.504878 4.895569 6.894048 5.426861 6.797833 4.152547 7.157996 2.743988 7.750865 7.565060 8.634859 8.470267 8.973004 1.102588 7.146229 5.754342 4.007314 6.517366 7.983143 5.724804 4.866931 7.356427 7.483779 4.796522 4.345993 4.622195 7.715412 7.424085 9.247322 8.974151 9.804022 1.798048 1.817240 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5435771 0.2919531 0.2362318</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= 217 217 217 217 218 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 11026 NPrTT= 55716 LenC2= 10095 LenP2D= 32931.</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= 220 RedAO= T EigKep= 9.83D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 217 217 217 218 218 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-807.837561412912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.890290037218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052728624305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.119877546489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229587509271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.285286343855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.834591202633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.122541271230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.837254927374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.214458105742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091916834513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215492508904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001034403162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215731657939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239149035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215755284836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023626897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215758191637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002906801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215850269578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092077941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215850510220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215850502770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215850692267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215850706529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215850707120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215850707212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.215850707237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-808.215850707</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.049523368892e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.651371116123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.655190365315e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   402653184 MDV=   106986514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986514 LenY=   106937673</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=  24310 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">-8.23094479e-01 -4.83298389e-02 7.88506065e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.008427069 0.014954190 -0.024004637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005440571 -0.005889934 0.015840446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016314531 0.016636774 -0.065137069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003395605 -0.000270270 -0.002817333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096537 -0.010474947 -0.001470736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003703955 -0.004991173 -0.001683090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005073507 -0.003711921 0.001351849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008346798 -0.006449571 0.000519074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000805213 -0.006270245 0.004580073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017231572 -0.009059871 0.010110910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004907011 -0.005852459 -0.007437814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016205643 -0.014628789 0.053292913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177636 0.000211809 -0.010737330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001401829 -0.002271590 0.005982885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004357990 0.005908454 -0.006199081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002523240 0.000803625 0.010096831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007464970 0.007074921 0.001822310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004604584 0.001159430 0.005583242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006003120 0.004702387 0.006974211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002994777 0.000269650 0.002766982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000290657 0.001699186 0.000764689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002161314 -0.000981581 0.000501998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007614 0.001094691 0.000281104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000440854 -0.000145173 -0.000094158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534624 0.000347946 0.001942927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000297681 -0.000514010 0.001086175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000319292 0.001038496 -0.001980339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004557485 -0.003616546 -0.003399612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003964938 0.005028845 -0.003853123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004515017 0.000316127 0.002629318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000414936 -0.001464185 0.001174065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001056958 -0.002882921 0.003152092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002203569 0.002757647 -0.003698081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001849429 0.000679290 0.005098621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004424194 0.003752824 0.001569946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002838434 0.006495381 -0.001930052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005637337 0.003928806 0.000667664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004714661 0.000614706 -0.003347868</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065137069</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009963610</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227441352899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227477553262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036200363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227476981966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000571296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227477745662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000763697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227477780024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227477787740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227477788190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227477788214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227477788222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-808.227477788</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.041394577131e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.613853791689e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.636926862404e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   402653184 MDV=   106986514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986514 LenY=   106937673</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.821147 -18.775391 -18.737079 -10.042321 -9.961118 -9.959454 -9.914221 -9.904346 -9.903951 -9.897825 -9.896991 -9.895711 -9.895354 -9.893348 -9.893308 -9.892107 -9.889190 -9.888901 -1.022126 -0.943773 -0.910741 -0.772073 -0.751096 -0.712071 -0.694076 -0.667425 -0.663039 -0.648061 -0.628951 -0.562183 -0.546397 -0.533236 -0.517166 -0.514761 -0.482833 -0.455926 -0.453113 -0.448242 -0.427976 -0.427106 -0.414604 -0.402478 -0.396856 -0.388470 -0.384577 -0.381989 -0.372576 -0.363519 -0.357546 -0.348121 -0.341862 -0.333203 -0.318073 -0.314746 -0.306544 -0.303331 -0.299890 -0.290262 -0.279073 -0.276191 -0.272676 -0.268951 -0.261423 -0.235530 -0.216702 -0.210014 -0.202764 -0.059227 -0.028538 -0.027201 0.032090 0.073034 0.075087 0.080067 0.096131 0.099163 0.107236 0.112203 0.117864 0.127128 0.130385 0.138900 0.144038 0.145034 0.147342 0.157784 0.160834 0.164424 0.165252 0.171491 0.177171 0.183423 0.187183 0.191068 0.195361 0.198979 0.200402 0.201499 0.220470 0.223024 0.231787 0.234115 0.239636 0.244308 0.247751 0.258429 0.267905 0.271783 0.276241 0.286462 0.291554 0.300302 0.315452 0.316005 0.325883 0.332899 0.343591 0.350357 0.353312 0.361341 0.369739 0.377053 0.382453 0.385821 0.405436 0.408836 0.414551 0.420868 0.425300 0.429737 0.431519 0.440110 0.447246 0.463179 0.474227 0.480759 0.490216 0.494186 0.497823 0.513374 0.527250 0.533083 0.557055 0.565362 0.573474 0.585873 0.608562 0.623356 0.633976 0.666243 0.669231 0.678357 0.682853 0.713344 0.716399 0.724749 0.771691 0.795585 0.804092 0.826838 0.832960 0.840742 0.863366 0.882316 0.886812 0.917788 0.920250 0.945710 0.952916 0.970877 0.972668 0.993609 1.006226 1.022260 1.033421 1.039302 1.046704 1.073431 1.076389 1.085548 1.110168 1.117215 1.130377 1.147225 1.155530 1.168537 1.179021 1.205633 1.211897 1.221287 1.257779 1.299238 1.325265 1.366634 1.393836 1.424707 1.445838 1.502609 1.528867 1.657777 1.722701 1.804731 22.336369 22.417917 22.497136 22.508873 22.566592 22.575094 22.608592 22.625724 22.662465 22.671099 22.683295 22.694942 22.702291 22.738522 22.795796 41.491177 41.540923 41.594096</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.115818 29.116983 29.117339 15.956902 15.961395 15.958373 15.953764 15.955173 15.956303 15.955553 15.956155 15.954425 15.955818 15.957288 15.958239 15.957872 15.954405 15.956222 2.486828 2.779107 2.495996 1.464931 1.441538 1.553194 1.466734 1.602168 1.603616 1.560150 1.542911 1.387492 1.532754 1.524842 1.666390 1.471469 1.349022 1.413341 1.148783 1.238594 1.608936 1.410608 1.371062 1.215170 1.308755 1.356370 1.371396 1.253472 1.197702 1.284819 1.261475 1.310143 1.426461 1.323800 1.232324 2.085757 1.343963 1.261272 1.270930 1.335699 1.616099 1.392020 1.649104 1.940618 1.838703 2.365446 1.198223 1.336982 2.074534 2.257206 1.430447 1.397058 2.023891 1.502322 1.392076 1.129013 1.376282 1.572586 1.213803 1.257712 1.102069 1.231152 1.351162 1.219775 1.501796 1.437585 1.275685 1.258432 1.143487 1.332414 1.274862 1.332248 1.297924 1.560327 1.418932 1.347474 1.659155 1.285518 1.657277 1.520623 1.385618 1.466358 1.501169 1.249672 1.313140 1.468092 1.336128 1.329638 1.668892 1.641813 1.299044 1.492086 1.456767 1.426945 1.698869 1.716821 1.995349 1.714474 1.591058 1.625999 1.773908 1.861526 1.762229 1.929695 1.956617 1.769723 1.842205 1.835823 1.833819 2.044005 1.928654 2.015070 1.841077 2.268008 2.242839 2.414567 2.140486 1.992514 2.352756 2.213829 2.023506 2.288740 2.106874 1.802049 2.160842 1.922163 2.029995 1.967895 2.182125 2.021909 3.402007 2.057793 2.081947 2.256059 2.310865 2.469482 2.654396 2.173176 2.431013 2.429684 2.562471 2.497667 2.344995 2.774705 2.871871 2.847206 2.746753 2.895061 2.930801 2.965278 2.933355 3.046364 2.911509 2.954330 3.005035 2.693943 2.744548 2.648019 3.066431 2.837602 2.751187 2.903678 2.818968 2.711003 2.689872 2.812946 2.848085 2.829901 2.727119 2.813971 2.893071 2.686282 2.912406 2.815905 2.768025 2.787527 2.773067 2.884234 3.043898 3.117238 3.009796 5.042506 5.391475 5.199178 57.409663 57.405596 57.393162 57.415693 57.407238 57.410555 57.410050 57.404900 57.393515 57.373722 57.389747 57.390144 57.398976 57.394181 57.382369 105.849218 105.840932 105.843847</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.041394577131D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3969.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 14:51:58 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C 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="38">-0.485301 -0.249575 -0.235237 0.329145 -0.233639 -0.534864 -0.466792 -0.401242 -0.414178 -0.608903 0.407152 0.229849 -0.372832 -0.395633 -0.254568 -0.271717 -0.247426 -0.508254 0.234981 0.227682 0.225351 0.185566 0.219291 0.202178 0.204638 0.204223 0.197205 0.289412 0.247262 0.360947 0.286513 0.232366 0.226974 0.224187 0.228434 0.239083 0.235177 0.242547</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="62">-9.95945 -9.91422 -9.90435 -9.90395 -9.89783 -9.89699 -9.89571 -9.89535 -9.89335 -9.89331 -9.89211 -9.88919 -9.88890 -1.02213 -0.94377 -0.91074 -0.77207 -0.75110 -0.71207 -0.69408 -0.66742 -0.66304 -0.64806 -0.62895 -0.56218 -0.54640 -0.53324 -0.51717 -0.51476 -0.48283 -0.45593 -0.45311 -0.44824 -0.42798 -0.42711 -0.41460 -0.40248 -0.39686 -0.38847 -0.38458 -0.38199 -0.37258 -0.36352 -0.35755 -0.34812 -0.34186 -0.33320 -0.31807 -0.31475 -0.30654 -0.30333 -0.29989 -0.29026 -0.27907 -0.27619 -0.27268 -0.26895 -0.26142 -0.23553 -0.21670 -0.21001 -0.20276</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05923 -0.02854 -0.02720 0.03209 0.07303 0.07509 0.08007 0.09613 0.09916 0.10724 0.11220 0.11786 0.12713 0.13039 0.13890 0.14404 0.14503 0.14734 0.15778 0.16083 0.16442 0.16525 0.17149 0.17717 0.18342 0.18718 0.19107 0.19536 0.19898 0.20040 0.20150 0.22047 0.22302 0.23179 0.23412 0.23964 0.24431 0.24775 0.25843 0.26790 0.27178 0.27624 0.28646 0.29155 0.30030 0.31545 0.31601 0.32588 0.33290 0.34359 0.35036 0.35331 0.36134 0.36974 0.37705 0.38245 0.38582 0.40544 0.40884 0.41455 0.42087 0.42530 0.42974 0.43152 0.44011 0.44725 0.46318 0.47423 0.48076 0.49022 0.49419 0.49782 0.51337 0.52725 0.53308 0.55706 0.56536 0.57347 0.58587 0.60856 0.62336 0.63398 0.66624 0.66923 0.67836 0.68285 0.71334 0.71640 0.72475 0.77169 0.79558 0.80409 0.82684 0.83296 0.84074 0.86337 0.88232 0.88681 0.91779 0.92025 0.94571 0.95292 0.97088 0.97267 0.99361 1.00623 1.02226 1.03342 1.03930 1.04670 1.07343 1.07639 1.08555 1.11017 1.11722 1.13038 1.14723 1.15553 1.16854 1.17902 1.20563 1.21190 1.22129 1.25778 1.29924 1.32527 1.36663 1.39384 1.42471 1.44584 1.50261 1.52887 1.65778 1.72270 1.80473 22.33637 22.41792 22.49714 22.50887 22.56659 22.57509 22.60859 22.62572 22.66246 22.67110 22.68329 22.69494 22.70229 22.73852 22.79580 41.49118 41.54092 41.59410</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13232 0.85945 0.93872 0.93753 1.17277 1.15954 1.11194 0.40551 0.37171 0.38893 1.13243 0.85924 0.95551 0.88928 1.05749 1.18679 1.16623 0.24659 0.40255 0.36023 1.13252 0.85918 0.97154 0.86695 1.22156 1.08485 1.07486 0.42443 0.37898 0.25823 1.17455 0.81388 0.73875 0.51611 0.88823 0.82909 0.75807 0.04477 -0.00346 -0.04038 1.17430 0.81392 0.71785 0.65454 0.85407 0.86939 0.90715 0.02421 0.06267 0.14521 1.17429 0.81412 0.72090 0.66067 0.89539 0.87556 0.89405 0.17041 0.11303 0.17815 1.17428 0.81419 0.71934 0.65151 0.90549 0.87214 0.88431 0.15988 0.12438 0.15498 1.17429 0.81426 0.72204 0.62658 0.88400 0.88235 0.89163 0.12646 0.11964 0.15383 1.17429 0.81422 0.72112 0.64025 0.85807 0.88362 0.91373 0.06741 0.14306 0.19372 1.17420 0.81405 0.72173 0.69408 0.88482 0.89718 0.92184 0.13798 0.19587 0.15503 1.17441 0.81386 0.75167 0.43882 0.83756 0.82400 0.91384 0.04054 0.06233 -0.27282 1.17469 0.81384 0.80774 0.26706 0.83935 0.77329 0.80497 0.08033 0.13692 0.04701 1.17441 0.81399 0.75561 0.55576 0.84273 0.81931 0.94477 0.10226 0.14988 0.22406 1.17437 0.81400 0.74917 0.55974 0.85468 0.83841 0.92406 0.14727 0.17024 0.15114 1.17442 0.81412 0.75436 0.52819 0.85071 0.83063 0.92317 0.13941 0.18141 0.04540 1.17441 0.81412 0.75246 0.53400 0.84724 0.82671 0.93221 0.11595 0.13867 0.12668 1.17442 0.81416 0.75443 0.53690 0.85796 0.83370 0.91126 0.18706 0.19588 -0.02136 1.17437 0.81431 0.75213 0.67628 0.76599 0.88095 0.98175 0.10776 0.15439 0.19573 0.51155 0.26046 0.51077 0.26559 0.51463 0.26908 0.51657 0.29679 0.51377 0.26779 0.51446 0.28345 0.51484 0.28326 0.51476 0.28086 0.51320 0.29167 0.50002 0.20919 0.50858 0.24755 0.46948 0.17027 0.51346 0.21884 0.51869 0.25821 0.51644 0.26098 0.51682 0.26299 0.51632 0.25888 0.50935 0.24475 0.51268 0.25027 0.50969 0.24632</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="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C 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="38">-0.478414 -0.256331 -0.273101 0.280405 -0.223307 -0.496566 -0.460482 -0.395088 -0.409490 -0.596775 0.415791 0.254811 -0.382773 -0.383078 -0.241834 -0.262448 -0.244416 -0.503659 0.227993 0.223649 0.216284 0.186645 0.218449 0.202087 0.201897 0.204378 0.195128 0.290792 0.243875 0.360254 0.267707 0.223105 0.222581 0.220188 0.224799 0.245901 0.237053 0.243993</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">-9.13714755e-01 -1.18242010e-01 9.45264314e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3224 -0.3005 2.4026</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3551</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.2338 -102.0694 -108.9780</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8795 -3.6124 3.3603</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.5266 0.6910 -6.2176 -0.8795 -3.6124 3.3603</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.5965 35.8907 10.1200 -8.8623 63.1331 18.8223 19.0437 8.8090 4.4844 -13.8317</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3644.9085 -1889.1245 -788.0612 -44.9097 -130.0567 -48.6355 -32.3204 -38.3514 -57.6857 -860.0850 -758.4742 -447.6838 49.5922 -53.1808 14.8488</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">-808.2274778</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.268E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.223E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.10888,0.5137564,-4.6226365,-0.6539152,-2.6857212,2.4983284</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9137148 -0.118242 0.9452643</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="-0.32276816"
                        y3="0.27313472"
                        z3="-1.95418308">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000043485 -0.000008674 -0.000036846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000038034 -0.000000814 -0.000069897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000049642 0.000011063 -0.000027159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016986 -0.000071992 0.000083552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000014066 0.000073192 -0.000001316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013936 0.000002223 -0.000001231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000057 0.000026440 0.000005370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000026550 -0.000001477 0.000009255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007905 -0.000032266 -0.000001237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017142 0.000022468 -0.000035037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004532 -0.000010806 0.000012643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000031167 -0.000026084 0.000086060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008288 0.000020885 -0.000018326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020297 -0.000002403 -0.000006531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008615 -0.000005829 0.000006067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000015738 0.000022473 -0.000015136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010028 -0.000006482 -0.000002210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000030784 0.000008231 -0.000005970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008952 -0.000026022 -0.000008137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007685 -0.000005609 0.000011238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005365 -0.000015765 0.000000849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004086 0.000007247 0.000012447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006796 -0.000005982 0.000011337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007443 -0.000008452 0.000016202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008878 -0.000009865 0.000005069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004190 0.000009328 0.000013949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002155 0.000007138 0.000019334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000657 -0.000001579 0.000014323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013131 -0.000009006 0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000032535 0.000021438 -0.000022700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003537 -0.000004972 0.000004659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000120 0.000013101 -0.000011568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002954 -0.000003078 -0.000004551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001477 0.000011314 -0.000013158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000009437 0.000006453 -0.000015447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000011752 -0.000016723 -0.000010546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005869 0.000004130 -0.000011385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000007429 0.000006757 0.000005996</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-3.10302199"
                        y3="1.44597622"
                        z3="1.17441237"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.6095453"
                        y3="1.66163599"
                        z3="-1.0829636"/>
                  <atom elementType="C"
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                        x3="-0.62632139"
                        y3="-0.53744573"
                        z3="-0.75806613"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.71344175"
                        y3="-1.27493127"
                        z3="-0.39531869"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.71778338"
                        y3="-1.57966904"
                        z3="-1.13758355"/>
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                        id="a7"
                        x3="0.47769643"
                        y3="-2.38413574"
                        z3="0.66537494"/>
                  <atom elementType="C"
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                        x3="-1.93611565"
                        y3="-2.67962742"
                        z3="-0.075444"/>
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                        x3="-0.60317517"
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                        x3="1.84981946"
                        y3="-0.31215302"
                        z3="-0.02969521"/>
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                        x3="-2.30902874"
                        y3="1.21579911"
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                        z3="-1.05909789"/>
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                        y3="-0.09097951"
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                        z3="-0.75926764"/>
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                        z3="1.61669354"/>
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                        x3="-2.34652129"
                        y3="-2.24219335"
                        z3="0.85775247"/>
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                        x3="-0.74562455"
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                        z3="1.01914869"/>
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                        id="a27"
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                        id="a28"
                        x3="-0.25074132"
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                        id="a29"
                        x3="-1.25854625"
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                        x3="-1.10295098"
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                        z3="-2.10301215"/>
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                        x3="2.20665021"
                        y3="0.25037763"
                        z3="-2.09489029"/>
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                        x3="1.76981239"
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                        z3="2.13314794"/>
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                        id="a33"
                        x3="4.08517196"
                        y3="1.82341828"
                        z3="-1.57144764"/>
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                        id="a34"
                        x3="3.61325448"
                        y3="0.95373124"
                        z3="2.66022263"/>
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                        id="a35"
                        x3="4.79417715"
                        y3="2.19108492"
                        z3="0.81605675"/>
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                        id="a36"
                        x3="-4.01559436"
                        y3="3.27685784"
                        z3="0.56598039"/>
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                        id="a37"
                        x3="-4.77561231"
                        y3="2.36865438"
                        z3="1.94497674"/>
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                        id="a38"
                        x3="-4.98458828"
                        y3="1.79957015"
                        z3="0.23184094"/>
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O3/c1-18-14(16)11-15(17)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,9,8,13,14,7,6,10,11,5,12,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263388</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20O3)]</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">
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                        id="a2"
                        x3="-3.10302"
                        y3="1.44598"
                        z3="1.17441"/>
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                        id="a3"
                        x3="-2.60955"
                        y3="1.66164"
                        z3="-1.08296"/>
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                        id="a4"
                        x3="-0.62632"
                        y3="-0.53745"
                        z3="-0.75807"/>
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                        id="a5"
                        x3="0.71344"
                        y3="-1.27493"
                        z3="-0.39532"/>
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                        id="a6"
                        x3="-1.71778"
                        y3="-1.57967"
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                        x3="0.4777"
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                        x3="-1.93612"
                        y3="-2.67963"
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                        id="a10"
                        x3="-1.0768"
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                        z3="0.39973"/>
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                        id="a11"
                        x3="1.84982"
                        y3="-0.31215"
                        z3="-0.0297"/>
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                        id="a12"
                        x3="-2.30903"
                        y3="1.2158"
                        z3="0.05845"/>
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                        id="a13"
                        x3="2.52789"
                        y3="0.39527"
                        z3="-1.0591"/>
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                        id="a14"
                        x3="2.26036"
                        y3="-0.09098"
                        z3="1.31198"/>
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                        id="a15"
                        x3="3.57804"
                        y3="1.28977"
                        z3="-0.75927"/>
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                        id="a16"
                        x3="3.3122"
                        y3="0.8041"
                        z3="1.61669"/>
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                        id="a17"
                        x3="3.97656"
                        y3="1.49964"
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                        id="a18"
                        x3="-4.30894"
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                        z3="0.95384"/>
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                        y3="-1.77644"
                        z3="-1.34395"/>
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                        x3="-1.38655"
                        y3="-2.04693"
                        z3="-2.0857"/>
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                        id="a21"
                        x3="-2.66648"
                        y3="-1.05404"
                        z3="-1.36248"/>
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                        id="a22"
                        x3="0.16768"
                        y3="-1.93801"
                        z3="1.63208"/>
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                        id="a23"
                        x3="1.43658"
                        y3="-2.90251"
                        z3="0.85602"/>
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                        id="a24"
                        x3="-2.69068"
                        y3="-3.4022"
                        z3="-0.44119"/>
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                        id="a25"
                        x3="-2.34652"
                        y3="-2.24219"
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                        id="a26"
                        x3="-0.74563"
                        y3="-4.1610"
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                        id="a30"
                        x3="-1.10295"
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                        z3="-2.10301"/>
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                        id="a31"
                        x3="2.20665"
                        y3="0.25038"
                        z3="-2.09489"/>
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                        id="a32"
                        x3="1.76981"
                        y3="-0.62533"
                        z3="2.13315"/>
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                        id="a33"
                        x3="4.08517"
                        y3="1.82342"
                        z3="-1.57145"/>
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                        id="a34"
                        x3="3.61325"
                        y3="0.95373"
                        z3="2.66022"/>
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                        id="a35"
                        x3="4.79418"
                        y3="2.19109"
                        z3="0.81606"/>
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                        id="a36"
                        x3="-4.01559"
                        y3="3.27686"
                        z3="0.56598"/>
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                        id="a37"
                        x3="-4.77561"
                        y3="2.36865"
                        z3="1.94498"/>
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                        id="a38"
                        x3="-4.98459"
                        y3="1.79957"
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                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C15H20O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O3/c1-18-14(16)11-15(17)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,9,8,13,14,7,6,10,11,5,12,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30812.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=000263388-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">000263388</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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="38">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001026 0.000154 0.088790 0.027940</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">-1.600714e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1364.5599798454</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.322768"
                                 y3="0.273135"
                                 z3="-1.954183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.103022"
                                 y3="1.445976"
                                 z3="1.174412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.609545"
                                 y3="1.661636"
                                 z3="-1.082964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.626321"
                                 y3="-0.537446"
                                 z3="-0.758066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.713442"
                                 y3="-1.274931"
                                 z3="-0.395319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.717783"
                                 y3="-1.579669"
                                 z3="-1.137584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.477696"
                                 y3="-2.384136"
                                 z3="0.665375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.936116"
                                 y3="-2.679627"
                                 z3="-0.075444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.603175"
                                 y3="-3.397905"
                                 z3="0.229655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.076796"
                                 y3="0.405076"
                                 z3="0.399729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.849819"
                                 y3="-0.312153"
                                 z3="-0.029695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.309029"
                                 y3="1.215799"
                                 z3="0.058452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.527891"
                                 y3="0.395273"
                                 z3="-1.059098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.260359"
                                 y3="-0.09098"
                                 z3="1.311981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.578039"
                                 y3="1.289765"
                                 z3="-0.759268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.312197"
                                 y3="0.804102"
                                 z3="1.616694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.976557"
                                 y3="1.499641"
                                 z3="0.582148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.308939"
                                 y3="2.28734"
                                 z3="0.953837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.998525"
                                 y3="-1.776435"
                                 z3="-1.343953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.386551"
                                 y3="-2.046933"
                                 z3="-2.0857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.66648"
                                 y3="-1.054038"
                                 z3="-1.362478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.167684"
                                 y3="-1.938008"
                                 z3="1.632078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.436578"
                                 y3="-2.902514"
                                 z3="0.85602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.690676"
                                 y3="-3.402197"
                                 z3="-0.441189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.346521"
                                 y3="-2.242193"
                                 z3="0.857752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.745625"
                                 y3="-4.160996"
                                 z3="1.019149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.262473"
                                 y3="-3.934317"
                                 z3="-0.679813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.250741"
                                 y3="1.117513"
                                 z3="0.595317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.258546"
                                 y3="-0.145408"
                                 z3="1.336977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.102951"
                                 y3="0.879764"
                                 z3="-2.103012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.20665"
                                 y3="0.250378"
                                 z3="-2.09489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.769812"
                                 y3="-0.62533"
                                 z3="2.133148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.085172"
                                 y3="1.823418"
                                 z3="-1.571448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.613254"
                                 y3="0.953731"
                                 z3="2.660223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.794177"
                                 y3="2.191085"
                                 z3="0.816057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.015594"
                                 y3="3.276858"
                                 z3="0.56598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.775612"
                                 y3="2.368654"
                                 z3="1.944977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.984588"
                                 y3="1.79957"
                                 z3="0.231841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-18-14(16)11-15(17)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,9,8,13,14,7,6,10,11,5,12,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.346663 0.000000 2.813593 2.320727 0.000000 1.476442 3.715169 2.979043 0.000000 2.429053 4.942953 4.487597 1.571762 0.000000 2.458817 4.052004 3.362184 1.556134 2.560210 0.000000 3.816270 5.267867 5.381080 2.579787 1.552734 2.952619 0.000000 3.853746 4.465916 4.507235 2.602014 3.015899 1.544577 2.542168 0.000000 4.280691 5.532177 5.598879 3.026277 2.575091 2.533313 1.544623 1.544584 0.000000 2.475251 2.406075 2.475205 1.559412 2.580596 2.591025 3.204172 3.237223 3.836132 0.000000 2.960802 5.391802 4.989103 2.590859 1.533615 3.944845 2.580496 4.465460 3.950482 3.043665 0.000000 2.980696 1.388803 1.261710 2.563606 3.942712 3.097534 4.592790 3.915525 4.921942 1.513981 4.431526 0.000000 2.990376 6.148148 5.291266 3.302974 2.553901 4.683194 3.860339 5.509078 5.084551 3.888707 1.421233 5.031697 0.000000 4.180066 5.580951 5.702928 3.580132 2.590283 4.903282 2.975660 5.122152 4.506330 3.494979 1.420407 4.915111 2.435165 0.000000 4.204480 6.957018 6.207194 4.584250 3.862129 6.035106 5.013909 6.828586 6.358834 4.877852 2.466812 5.944048 1.411674 2.816524 0.000000 5.123091 6.462403 6.564339 4.790737 3.888972 6.210403 4.370843 6.522614 5.908543 4.572033 2.468840 5.847717 2.818180 1.414350 2.439618 0.000000 5.140184 7.104512 6.795262 5.208875 4.393360 6.698144 5.228066 7.270379 6.714473 5.173754 2.860064 6.313748 2.451928 2.451136 1.415013 1.412598 0.000000 5.329462 1.486870 2.725436 4.946888 6.303515 5.103125 6.694608 5.600042 6.824891 3.781098 6.756848 2.439171 7.373877 6.995738 8.132300 7.792374 8.331150 0.000000 2.513749 5.792131 4.990653 2.125672 1.110264 2.731233 2.162860 3.322196 2.769630 3.479422 2.143851 4.675480 2.671408 3.389243 4.049362 4.558254 4.828169 7.068471 0.000000 2.555709 5.076910 4.031709 2.149212 2.804166 1.107689 3.340290 2.177947 2.792789 3.505090 4.208409 4.011705 4.726641 5.354432 6.127000 6.626791 6.961216 6.046905 2.512359 0.000000 2.757624 3.588377 2.730614 2.189619 3.522508 1.107651 3.970792 2.198278 3.505114 2.785944 4.766934 2.701661 5.401299 5.688054 6.697111 6.933450 7.377858 4.384951 3.735567 1.774009 0.000000 4.241576 4.728459 5.295459 2.881806 2.201786 3.369632 1.108897 2.809200 2.166175 2.925313 2.869577 4.307773 4.272845 2.809495 5.269495 4.172214 5.237108 6.193039 3.094053 4.031053 4.216782 0.000000 4.591001 6.294339 6.400175 3.529075 2.176649 3.959087 1.106578 3.506047 2.190511 4.179163 2.768615 5.623717 3.966616 2.965002 4.976968 4.223218 5.089741 7.743069 2.509945 4.166028 5.017338 1.772746 0.000000 4.626468 5.126888 5.104984 3.545246 4.014397 2.180159 3.507066 1.106905 2.192649 4.219844 5.507612 4.660599 6.483520 6.208906 7.836611 7.613299 8.338299 6.077475 4.131379 2.498379 2.522540 3.822631 4.355073 0.000000 4.281288 3.778248 4.367544 2.911377 3.445164 2.194451 2.834318 1.109340 2.183903 2.971535 4.703391 3.549365 5.864336 5.104643 7.084482 6.471244 7.352455 4.937306 4.031596 3.102189 2.538406 2.648270 3.840295 1.775190 0.000000 5.355467 6.084370 6.464992 4.037678 3.529726 3.501405 2.186070 2.193139 1.107204 4.619780 4.759201 5.681293 5.982859 5.068207 7.181061 6.440122 7.384632 7.367666 3.783179 3.810530 4.360621 2.480220 2.524361 2.547859 2.504141 0.000000 4.396624 6.360379 6.081609 3.417198 2.847048 2.805682 2.181844 2.177290 1.109481 4.545202 4.243171 5.590807 5.164817 5.010306 6.484356 6.364340 7.006413 7.599455 2.586050 2.608120 3.813304 3.084660 2.512006 2.497251 3.093646 1.780812 0.000000 2.686654 2.928950 2.945616 2.170621 2.763114 3.525613 3.577300 4.208168 4.543888 1.108236 2.616665 2.129421 3.313535 2.877444 4.064988 3.719673 4.244555 4.238632 3.700861 4.300190 3.792676 3.253638 4.367566 5.239791 3.968475 5.318571 5.210286 0.000000 3.447114 2.441520 3.308583 2.223198 2.857518 2.896801 2.911613 2.979312 3.497772 1.102043 3.399637 2.142668 4.513382 3.519415 5.463197 4.676698 5.539157 3.920454 3.865489 3.917512 3.177254 2.309682 3.885440 3.977379 2.410364 4.060671 4.406295 1.777836 0.000000 0.999417 3.881029 1.980315 2.011104 3.295180 2.712726 4.562396 4.180246 4.897914 2.547494 3.799758 2.497893 3.808871 4.890437 4.887271 5.773688 5.778904 4.648005 3.470989 2.940456 2.594726 4.848221 5.432376 4.859806 4.478750 5.940104 5.089919 2.839677 3.592870 0.000000 2.533431 6.349048 5.119705 3.230091 2.728512 4.434713 4.189154 5.461282 5.158352 4.126509 2.169977 5.095123 1.094100 3.424351 2.178284 3.912122 3.443800 7.476420 2.476175 4.264835 5.097580 4.778777 4.386526 6.329284 5.971798 6.154136 5.060700 3.745385 4.893050 3.368924 0.000000 4.678932 5.380892 5.895113 3.756101 2.816211 4.875630 2.630080 4.778276 4.116008 3.488503 2.186863 4.932653 3.436095 1.095665 3.911949 2.165399 3.433777 6.842926 3.743015 5.457313 5.664263 2.130964 2.632046 5.850996 4.602725 4.479883 4.795031 3.079783 3.167833 5.335085 4.339815 0.000000 4.688262 7.704047 6.714464 5.332301 4.727749 6.741181 5.976686 7.666248 7.244776 5.704660 3.454630 6.626581 2.174218 3.912675 1.096178 3.435221 2.180506 8.778006 4.747429 6.721891 7.342222 6.305364 5.936504 8.631144 7.987295 8.115479 7.269700 4.898297 6.394571 5.299968 2.505452 5.008122 0.000000 6.103132 6.896253 7.296287 5.646442 4.765730 7.018647 4.995248 7.175003 6.528604 5.235210 3.456562 6.473896 3.914491 2.177040 3.436143 1.096347 2.179083 8.212881 5.506727 7.518365 7.723232 4.614238 4.781599 8.266341 6.998696 6.917614 7.076024 4.384190 5.166577 6.703467 5.008427 2.483852 4.345814 0.000000 6.126654 7.940363 7.661703 6.269334 5.489362 7.774376 6.291849 8.355564 7.791796 6.150730 3.956102 7.209763 3.446331 3.445866 2.184724 2.181973 1.096043 9.104667 5.900325 8.036317 8.422484 6.254577 6.100805 9.428070 8.405073 8.430871 8.082567 5.162604 6.508918 6.709444 4.351466 4.337477 2.517548 2.515268 0.000000 5.386143 2.134269 2.702764 5.271545 6.633752 5.636304 7.228166 6.341559 7.504011 4.112336 6.902094 2.723585 7.332231 7.161455 7.960407 7.804809 8.187383 1.102556 7.370550 6.502771 4.929069 6.769875 8.245905 6.883282 5.773288 8.137551 8.224291 4.340248 4.461799 4.620938 7.413240 7.152203 8.503146 8.245126 8.879950 0.000000 6.278731 2.059772 3.789479 5.741818 6.991596 5.868710 7.198864 6.134328 7.321527 4.463706 7.415011 3.312413 8.140016 7.480332 8.846492 8.244286 8.900166 1.098524 7.831953 6.872372 5.206008 6.563644 8.219632 6.583576 5.323763 7.728796 8.184460 4.884813 4.365767 5.664931 8.340240 7.200134 9.548614 8.537368 9.637783 1.817717 0.000000 5.370407 2.133954 2.718192 5.043417 6.504878 4.895569 6.894048 5.426860 6.797833 4.152546 7.157995 2.743988 7.750865 7.565060 8.634858 8.470267 8.973004 1.102588 7.146228 5.754342 4.007313 6.517366 7.983143 5.724804 4.866930 7.356426 7.483779 4.796522 4.345993 4.622195 7.715412 7.424084 9.247322 8.974150 9.804021 1.798048 1.817240 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20O3</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="-0.236595"
                                 y3="-0.140367"
                                 z3="1.955226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.98923"
                                 y3="-1.51385"
                                 z3="-1.115608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.554422"
                                 y3="-1.525264"
                                 z3="1.163994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.482663"
                                 y3="0.55971"
                                 z3="0.678815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.891766"
                                 y3="1.210164"
                                 z3="0.280961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.542034"
                                 y3="1.672137"
                                 z3="0.927393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.721742"
                                 y3="2.218072"
                                 z3="-0.887883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.69498"
                                 y3="2.670089"
                                 z3="-0.241546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.32937"
                                 y3="3.307316"
                                 z3="-0.580358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.942722"
                                 y3="-0.47485"
                                 z3="-0.39347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.998708"
                                 y3="0.176514"
                                 z3="0.03967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.212022"
                                 y3="-1.204062"
                                 z3="-0.007117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.626534"
                                 y3="-0.450561"
                                 z3="1.149857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.430216"
                                 y3="-0.189158"
                                 z3="-1.263265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.648457"
                                 y3="-1.406804"
                                 z3="0.965196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.453913"
                                 y3="-1.146524"
                                 z3="-1.452684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.068377"
                                 y3="-1.760787"
                                 z3="-0.338884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.230724"
                                 y3="-2.286267"
                                 z3="-0.845705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.174534"
                                 y3="1.79153"
                                 z3="1.183591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.214447"
                                 y3="2.217759"
                                 z3="1.834011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.514699"
                                 y3="1.205028"
                                 z3="1.177638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.416566"
                                 y3="1.690901"
                                 z3="-1.814495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.703549"
                                 y3="2.680953"
                                 z3="-1.103087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.429568"
                                 y3="3.451284"
                                 z3="0.032957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.100866"
                                 y3="2.158405"
                                 z3="-1.138246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.4253"
                                 y3="3.994176"
                                 z3="-1.443446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.011152"
                                 y3="3.917598"
                                 z3="0.281354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.140096"
                                 y3="-1.231878"
                                 z3="-0.497814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.082687"
                                 y3="-0.012488"
                                 z3="-1.383991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.042289"
                                 y3="-0.701454"
                                 z3="2.141971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.288131"
                                 y3="-0.193819"
                                 z3="2.158134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.978568"
                                 y3="0.279469"
                                 z3="-2.144675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.116901"
                                 y3="-1.876205"
                                 z3="1.838024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.772144"
                                 y3="-1.408014"
                                 z3="-2.46872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.86422"
                                 y3="-2.500381"
                                 z3="-0.483606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.983714"
                                 y3="-3.242936"
                                 z3="-0.356419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.678059"
                                 y3="-2.447426"
                                 z3="-1.835994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.90326"
                                 y3="-1.706587"
                                 z3="-0.191973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-18-14(16)11-15(17)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,9,8,13,14,7,6,10,11,5,12,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5435771 0.2919531 0.2362318</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= 11026 NPrTT= 55716 LenC2= 10095 LenP2D= 32931.</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= 220 RedAO= T EigKep= 9.83D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 217 217 217 217 218 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-807.859068281798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.866916495706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007848213908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.093471590579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226555094873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.190219854548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.903251736031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.137517974308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.947298119760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224623099366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087105125058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.226863585659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002240486293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227264578344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400992685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227296217515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031639171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227298012460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001794945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227650051319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000352038859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227650831005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000779686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227650564951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000266054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227651124996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000560045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227651143080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227651146081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227651146304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227651146320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.227651146318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-808.227651146</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.041386693488e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.613852858268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.636926557927e+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=301063859.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166834 IEndB=      166834 NGot=   402653184 MDV=   106986146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986146 LenY=   106937305</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652580 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=300908154.</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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.63D+02 6.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.40D+01 1.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.47D-01 4.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.07D-05 6.58D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.34D-09 8.88D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.26D-13 5.85D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.98D-16 2.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 526 with 117 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 164.84 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">186.132 -21.638 154.383 0.886 -1.179 154.008</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">276.277 -47.618 243.893 1.622 -4.634 331.128</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">PT3016.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 15:04:46 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.82116 -18.77540 -18.73708 -10.04234 -9.96112 -9.95945 -9.91423 -9.90434 -9.90397 -9.89782 -9.89699 -9.89571 -9.89536 -9.89337 -9.89332 -9.89213 -9.88918 -9.88890 -1.02213 -0.94378 -0.91074 -0.77208 -0.75111 -0.71208 -0.69408 -0.66742 -0.66304 -0.64806 -0.62895 -0.56218 -0.54640 -0.53324 -0.51717 -0.51476 -0.48284 -0.45594 -0.45312 -0.44825 -0.42798 -0.42711 -0.41462 -0.40248 -0.39686 -0.38847 -0.38457 -0.38199 -0.37258 -0.36352 -0.35755 -0.34812 -0.34186 -0.33320 -0.31807 -0.31475 -0.30655 -0.30333 -0.29989 -0.29026 -0.27907 -0.27619 -0.27268 -0.26895 -0.26142 -0.23553 -0.21670 -0.21001 -0.20277</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05924 -0.02853 -0.02720 0.03208 0.07303 0.07507 0.08006 0.09612 0.09916 0.10724 0.11219 0.11783 0.12712 0.13038 0.13890 0.14403 0.14503 0.14734 0.15777 0.16082 0.16441 0.16524 0.17148 0.17717 0.18341 0.18718 0.19106 0.19535 0.19898 0.20040 0.20149 0.22045 0.22302 0.23178 0.23412 0.23962 0.24431 0.24774 0.25841 0.26790 0.27178 0.27623 0.28645 0.29155 0.30027 0.31544 0.31600 0.32587 0.33291 0.34357 0.35035 0.35327 0.36133 0.36973 0.37706 0.38245 0.38579 0.40542 0.40885 0.41451 0.42086 0.42528 0.42973 0.43151 0.44009 0.44723 0.46313 0.47421 0.48073 0.49021 0.49418 0.49782 0.51335 0.52721 0.53309 0.55707 0.56532 0.57346 0.58582 0.60854 0.62333 0.63396 0.66621 0.66919 0.67835 0.68277 0.71332 0.71640 0.72473 0.77162 0.79557 0.80408 0.82683 0.83292 0.84071 0.86336 0.88228 0.88680 0.91775 0.92024 0.94571 0.95291 0.97087 0.97264 0.99361 1.00623 1.02224 1.03342 1.03930 1.04670 1.07342 1.07639 1.08557 1.11017 1.11721 1.13038 1.14722 1.15551 1.16852 1.17902 1.20564 1.21192 1.22129 1.25778 1.29924 1.32526 1.36662 1.39383 1.42469 1.44585 1.50258 1.52885 1.65776 1.72268 1.80472 22.33637 22.41791 22.49713 22.50886 22.56659 22.57509 22.60858 22.62571 22.66246 22.67109 22.68329 22.69493 22.70229 22.73850 22.79580 41.49117 41.54092 41.59410</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C 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="38">-0.478507 -0.256274 -0.273018 0.280950 -0.225000 -0.496235 -0.460236 -0.395521 -0.409376 -0.596738 0.416459 0.254559 -0.383075 -0.383026 -0.241813 -0.262504 -0.244413 -0.503674 0.228277 0.223666 0.216250 0.186677 0.218490 0.202170 0.202028 0.204342 0.195189 0.290825 0.243890 0.360281 0.267740 0.223094 0.222559 0.220209 0.224788 0.245909 0.237055 0.244000</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.118226 -0.256274 -0.273018 0.280950 0.003278 -0.056319 -0.055068 0.008677 -0.009845 -0.062023 0.416459 0.254559 -0.115335 -0.159931 -0.019254 -0.042295 -0.019625 0.223290</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">-8.87595782e-01 5.77918412e-02 -9.75492224e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.86132203e+02 -2.16384623e+01 1.54383372e+02 8.86311453e-01 -1.17855840e+00 1.54007603e+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">-9.7254 -0.0011 -0.0010 -0.0007 8.1676 17.1792 27.2197 38.9650 57.4117</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">26.8154 38.9313 57.3365 71.6097 92.1538 101.1043 121.3886 158.2483 185.9424 206.8140 225.1287 247.1569 271.8228 297.7845 310.9122 346.9544 363.1980 403.1447 421.3335 428.0732 454.1472 482.0479 532.7172 544.5276 566.6308 583.1209 617.3101 625.6156 689.9944 703.3783 732.4214 771.2948 781.4510 821.6455 833.2084 851.7084 861.1729 878.1596 905.0510 921.9014 933.5814 950.4632 970.5309 973.8743 985.9583 990.7997 992.8373 1029.4583 1037.9436 1047.5361 1076.7243 1091.0793 1105.9192 1113.1885 1131.5973 1142.1997 1148.9423 1158.8538 1171.5763 1191.0471 1194.8659 1208.1312 1231.4510 1243.8406 1261.9215 1287.3432 1301.4468 1314.3405 1325.0184 1327.6231 1338.7548 1341.7546 1357.8929 1381.0921 1388.7807 1422.6410 1424.9657 1438.1587 1453.5576 1462.5610 1464.2618 1469.6778 1477.0605 1481.7828 1484.7306 1588.3982 1609.8151 1612.3701 2967.3908 2970.2590 2971.3462 2978.0188 2983.7627 2996.1022 3008.8551 3028.7706 3031.2448 3038.7209 3046.7477 3082.3545 3112.7250 3118.0265 3128.2044 3141.7425 3154.7469 3154.8394 3168.2306 3410.9802</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.4321 3.7724 5.6858 3.5368 3.2306 1.1529 3.9757 3.1536 3.5840 4.3743 2.6682 5.6941 3.3746 4.5705 2.5109 5.9491 1.9528 2.8174 3.4490 3.0889 2.8416 3.5656 2.0811 2.8665 2.0535 1.5443 6.2078 4.1980 4.1281 1.6693 3.4435 2.1315 2.0941 2.0461 3.7403 1.2527 2.5529 2.3961 1.7635 1.5904 2.4677 2.5633 2.6756 1.4208 2.2993 2.1190 2.1791 2.3566 2.4835 1.7862 1.6456 1.6022 2.0046 1.2771 2.0365 1.9809 1.4499 2.9659 1.0568 1.4333 1.1411 2.2667 1.3164 1.2905 1.3486 1.3726 1.6278 1.6947 1.3272 1.3916 1.4447 1.4654 1.4517 5.6418 1.5955 1.1908 1.1223 2.1279 1.0498 1.0514 1.0890 1.0912 1.0865 1.1216 2.0876 5.9172 7.5903 6.0161 1.0706 1.0610 1.0637 1.0744 1.0625 1.0641 1.0295 1.0966 1.0978 1.1015 1.1026 1.0943 1.1048 1.0842 1.0880 1.0931 1.1033 1.0990 1.0983 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0019 0.0034 0.0110 0.0107 0.0162 0.0069 0.0345 0.0465 0.0730 0.1102 0.0797 0.2049 0.1469 0.2388 0.1430 0.4219 0.1518 0.2698 0.3607 0.3335 0.3453 0.4882 0.3480 0.5008 0.3885 0.3094 1.3938 0.9681 1.1580 0.4866 1.0884 0.7471 0.7534 0.8138 1.5299 0.5354 1.1155 1.0887 0.8511 0.7964 1.2672 1.3643 1.4849 0.7939 1.3169 1.2256 1.2656 1.4715 1.5764 1.1548 1.1241 1.1238 1.4445 0.9324 1.5364 1.5227 1.1276 2.3467 0.8546 1.1979 0.9599 1.9493 1.1762 1.1763 1.2653 1.3402 1.6244 1.7249 1.3728 1.4452 1.5256 1.5543 1.5771 6.3404 1.8131 1.4200 1.3427 2.5931 1.3069 1.3251 1.3756 1.3887 1.3966 1.4509 2.7115 8.7960 11.5895 9.2149 5.5544 5.5149 5.5332 5.6142 5.5734 5.6276 5.4911 5.9267 5.9430 5.9924 6.0302 6.1256 6.3069 6.2106 6.2730 6.3571 6.4694 6.4447 6.4956 7.3060</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.5699 0.2051 0.1146 0.6039 0.6420 0.6090 2.9584 1.7571 2.8451 1.5028 4.1316 1.1368 12.8677 7.5074 0.5573 20.3672 0.8437 0.2376 1.5809 5.5954 1.1511 1.4036 7.4854 12.7506 66.1264 89.3368 0.1219 7.8508 2.0276 59.0287 11.9577 34.0507 4.1230 3.1148 6.4122 0.8680 12.5404 1.7813 13.7789 1.6384 12.4213 30.7859 3.6201 0.6221 13.2833 0.2796 1.1866 13.1030 26.7627 3.6829 17.0835 14.8859 30.2136 2.5744 2.9695 99.2694 3.0708 168.4934 0.4015 16.1647 1.2853 0.5120 7.3190 12.3747 4.4889 3.3564 26.2047 104.5418 8.3498 2.5576 6.2492 5.5732 5.0643 3.9358 71.3906 23.1817 31.8165 7.6354 14.8473 9.6915 6.6428 7.8976 29.2302 1.6279 21.2670 1.7118 120.6067 7.1076 9.1993 35.3032 28.3403 22.5982 29.2123 13.3438 29.6932 62.3409 54.6463 7.1388 89.3568 7.9227 22.2117 1.8563 6.8947 40.6276 9.4135 36.3538 9.4493 110.0761</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.03 -0.05 0.00 -0.11 0.18 0.01 0.05 -0.13 -0.02 0.01 -0.06 -0.01 -0.01 -0.03 -0.01 -0.01 -0.08 -0.01 -0.03 -0.05 -0.03 -0.05 -0.11 -0.03 -0.07 -0.08 -0.05 0.03 -0.08 0.00 0.03 0.00 0.01 0.00 -0.03 -0.01 0.07 0.06 0.02 0.02 -0.03 0.01 0.10 0.10 0.04 0.06 0.01 0.03 0.10 0.08 0.05 -0.18 0.28 0.01 -0.02 -0.01 -0.02 -0.02 -0.06 -0.03 0.00 -0.10 0.00 -0.02 -0.08 -0.02 -0.05 -0.03 -0.04 -0.07 -0.12 -0.04 -0.04 -0.14 -0.02 -0.09 -0.10 -0.06 -0.08 -0.05 -0.06 0.02 -0.10 0.07 0.08 -0.11 -0.01 0.06 -0.10 -0.02 0.07 0.08 0.02 -0.01 -0.08 0.00 0.14 0.15 0.05 0.06 -0.01 0.04 0.13 0.10 0.06 -0.25 0.21 -0.09 -0.26 0.43 0.03 -0.07 0.29 0.11 0.02 -0.05 -0.02 0.02 -0.01 -0.05 -0.04 0.03 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.01 0.01 0.02 0.02 0.03 0.06 0.02 0.02 0.05 -0.02 0.03 -0.02 0.00 0.00 0.01 -0.02 0.02 -0.03 0.15 0.17 0.02 -0.16 -0.17 0.01 0.15 0.17 0.02 -0.17 -0.17 0.01 -0.01 0.00 0.01 0.03 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                            size="3">0.54358 0.29195 0.23623</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">838371.5</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="108">38.58 56.01 82.49 103.03 132.59 145.47 174.65 227.68 267.53 297.56 323.91 355.60 391.09 428.44 447.33 499.19 522.56 580.03 606.20 615.90 653.42 693.56 766.46 783.45 815.25 838.98 888.17 900.12 992.75 1012.00 1053.79 1109.72 1124.33 1182.16 1198.80 1225.42 1239.03 1263.47 1302.16 1326.41 1343.21 1367.50 1396.38 1401.19 1418.57 1425.54 1428.47 1481.16 1493.37 1507.17 1549.16 1569.82 1591.17 1601.63 1628.11 1643.37 1653.07 1667.33 1685.63 1713.65 1719.14 1738.23 1771.78 1789.61 1815.62 1852.20 1872.49 1891.04 1906.40 1910.15 1926.17 1930.48 1953.70 1987.08 1998.14 2046.86 2050.21 2069.19 2091.34 2104.30 2106.74 2114.54 2125.16 2131.95 2136.19 2285.35 2316.16 2319.84 4269.41 4273.53 4275.10 4284.70 4292.96 4310.72 4329.07 4357.72 4361.28 4372.04 4383.58 4434.82 4478.51 4486.14 4500.78 4520.26 4538.97 4539.10 4558.37 4907.63</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.336646</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.337590</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.273469</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-807.908332</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-807.891005</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-807.890061</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-807.954182</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">67.818</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">134.954</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.427</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.416</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">209.471</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">61.856</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">59.111</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.052</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.313</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.547</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.109</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.614</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.433</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.078</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.571</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.268</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.072</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.917</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.751</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.585</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.429</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.357</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.581</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.180</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.548</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.108</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.463</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.951</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.424</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.887</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.409</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.865</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.813</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.352</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.783</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.290</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.705</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.888</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.178</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.581</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.900</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.152</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.556</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.103</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.511</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.068</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.480</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.995</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.122845e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.089357</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">48.560039</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.178378e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.251341</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.394245</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.153640e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.186504</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.850121</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.448242e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.651513</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.315674</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000263388</scalar>
                  </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">-2.2560 0.1469 -2.4795</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3554</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.9748 -101.5821 -109.3355</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1909 3.5849 2.6988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9893 1.3821 -6.3714 1.1909 3.5849 2.6988</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.1863 -14.2182 -3.5153 -22.3069 -55.6369 -14.0757 5.2458 -2.5603 -1.7385 -11.7533</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3688.0207 -1894.7783 -773.7230 72.2568 91.0567 85.4418 18.9976 3.1723 -3.5222 -847.2279 -761.6787 -448.6086 58.0140 31.9580 -7.6732</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-808.2276511</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.384E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.544E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3193189</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.336646</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9139053 -0.118351 0.9452626</array>
                  <array dataType="xsd:double"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O3/c1-18-14(16)11-15(17)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,9,8,13,14,7,6,10,11,5,12,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
