<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276377</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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="1.71468"
                        y3="2.28276"
                        z3="-0.87786"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14659"
                        y3="-2.3341"
                        z3="-0.7514"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.9493"
                        y3="1.04103"
                        z3="-1.01931"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.09188"
                        y3="0.78033"
                        z3="0.06098"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.43311"
                        y3="1.01297"
                        z3="-0.73288"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4381"
                        y3="-0.72973"
                        z3="0.1014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.30945"
                        y3="1.68673"
                        z3="-0.1990"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.99437"
                        y3="0.74521"
                        z3="0.64344"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.37237"
                        y3="-1.18781"
                        z3="-1.03429"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0873"
                        y3="-0.75325"
                        z3="0.95093"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.85007"
                        y3="-1.5553"
                        z3="0.12706"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.34831"
                        y3="1.70751"
                        z3="0.92696"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.74307"
                        y3="-1.37933"
                        z3="1.34419"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.79444"
                        y3="-1.50982"
                        z3="-0.55566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.09436"
                        y3="0.38506"
                        z3="1.16144"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.61512"
                        y3="-0.28664"
                        z3="-0.11865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.61019"
                        y3="0.86196"
                        z3="-2.04591"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.33955"
                        y3="1.06547"
                        z3="1.05541"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.11969"
                        y3="0.81032"
                        z3="-1.56292"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.96912"
                        y3="-0.91206"
                        z3="1.07891"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.79994"
                        y3="1.39506"
                        z3="-1.15079"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.93778"
                        y3="2.72244"
                        z3="-0.35988"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.38823"
                        y3="1.26934"
                        z3="1.41223"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.00197"
                        y3="1.20696"
                        z3="0.71525"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.94438"
                        y3="-2.09051"
                        z3="-1.52623"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.4121"
                        y3="-0.4221"
                        z3="-1.83312"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.80959"
                        y3="-0.90898"
                        z3="1.77772"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.50747"
                        y3="-1.29989"
                        z3="0.07929"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.08871"
                        y3="2.50141"
                        z3="0.69616"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.86542"
                        y3="2.0198"
                        z3="1.87394"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.25565"
                        y3="-0.78353"
                        z3="2.1368"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.92272"
                        y3="-2.38205"
                        z3="1.78807"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.75565"
                        y3="-2.24904"
                        z3="0.26791"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.33381"
                        y3="-2.02053"
                        z3="-1.37998"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.94327"
                        y3="0.57687"
                        z3="1.84637"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4285"
                        y3="-0.31787"
                        z3="1.70727"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.6643"
                        y3="-0.60546"
                        z3="0.04014"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.6557"
                        y3="0.44897"
                        z3="-0.94567"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <formula concise="C14H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H22O2/c15-12-8-5-9-13-14(16-13)11-7-4-2-1-3-6-10(11)12/h10-11,13-14H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,10,9,7,13,8,6,4,11,5,3,2,1/CRV:12.3,15.1/rA:38OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s4;s4;s5;s6;s8;s2s6;s7;s10s11;s9;s12;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/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-14425.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=000276377.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">000276377</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 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 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="40">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 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 5 11 4 5 17 6 7 18 8 19 9 11 20 12 21 22 10 23 24 14 25 26 13 27 28 13 15 29 30 31 32 16 33 34 16 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4655 1.4661 1.2108 1.5228 1.5115 1.0959 1.5498 1.54 1.1209 1.5103 1.0961 1.5403 1.5302 1.1273 1.5321 1.1098 1.1121 1.5325 1.1105 1.1107 1.5346 1.1136 1.1073 1.5341 1.1088 1.1114 1.5198 1.5364 1.1098 1.1079 1.1049 1.1112 1.5364 1.1074 1.1096 1.5366 1.1075 1.1115 1.108 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">1 1 4 4 5 3 3 3 6 6 7 1 1 3 3 8 4 4 4 9 9 11 4 4 4 12 12 21 5 5 5 10 10 23 6 6 6 14 14 25 8 8 8 13 13 27 2 2 6 7 7 7 15 15 29 10 10 10 11 11 31 9 9 9 16 16 33 12 12 12 16 16 35 14 14 14 15 15 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">4 17 5 17 17 6 7 18 7 18 18 8 19 8 19 19 9 11 20 11 20 20 12 21 22 21 22 22 10 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 6 13 13 15 29 30 29 30 30 11 31 32 31 32 32 16 33 34 33 34 34 16 35 36 35 36 36 15 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">115.7003 112.9843 122.2479 115.1507 118.5724 109.7584 108.6648 108.8233 113.6574 108.1034 107.7199 115.1999 113.0906 122.7393 118.3496 115.1211 113.9572 109.7584 106.5856 111.2552 107.7905 107.1426 114.8343 109.8489 107.9594 109.5219 108.6808 105.5698 112.2557 110.1428 108.8045 110.8361 109.7868 104.7259 113.2355 109.4926 110.3674 108.8956 109.6861 104.8125 113.4113 109.0521 110.2734 108.8027 109.365 105.6317 122.7508 120.7697 116.4612 115.4511 108.0117 109.6597 108.8758 108.8944 105.4793 110.9039 110.5096 109.208 112.1929 108.0846 105.7453 114.6223 109.8508 108.3798 109.7929 108.547 105.2054 114.4381 108.5131 109.1724 109.3385 109.6139 105.3677 113.8252 108.5105 109.6296 109.1062 110.1293 105.2731</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">1 1 1 5 5 5 17 17 17 4 4 17 17 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 1 1 1 3 3 3 19 19 19 4 4 4 11 11 11 20 20 20 4 4 9 9 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 2 2 2 6 6 6 7 7 7 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">6 7 18 6 7 18 6 7 18 8 19 8 19 9 11 20 9 11 20 9 11 20 12 21 22 12 21 22 12 21 22 10 23 24 10 23 24 10 23 24 14 25 26 14 25 26 14 25 26 2 13 2 13 2 13 15 29 30 15 29 30 15 29 30 13 27 28 13 27 28 13 27 28 16 33 34 16 33 34 16 33 34 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 16 35 36 16 35 36 16 35 36 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 14 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-159.2748 75.8789 -41.1578 -91.1447 144.009 26.9723 65.9199 -58.9264 -175.9631 -0.8956 156.09 -157.2133 -0.2277 -76.9158 48.6135 164.3206 44.9959 170.5252 -73.7677 164.5215 -69.9492 45.7579 -170.5706 65.4748 -49.17 66.9129 -57.0417 -171.6865 -52.8306 -176.7852 68.57 151.3857 27.3667 -86.8961 83.4262 -40.5928 -154.8555 -74.2389 161.742 47.4793 -107.9941 130.2818 15.403 127.2722 5.5481 -109.3306 10.0807 -111.6434 133.4778 -117.8853 63.6601 9.1761 -169.2785 126.7612 -51.6935 -66.3323 171.5609 57.0935 57.7954 -64.3113 -178.7788 172.6614 50.5547 -63.9128 -78.4429 160.1508 44.5905 45.1895 -76.2168 168.2229 160.4015 38.9952 -76.5651 69.9155 -54.2428 -168.6862 -168.0263 67.8154 -46.628 -53.8556 -178.0139 67.5427 74.7927 -50.2774 -166.1983 -163.6612 71.2687 -44.6523 -48.7395 -173.8096 70.2695 66.4586 -169.4254 -53.2246 -115.054 9.062 125.2628 -46.4729 -168.8676 76.7821 75.1704 -47.2243 -161.5746 -170.3013 67.3041 -47.0462 -67.7972 170.5229 56.0449 56.3918 -65.2881 -179.7661 170.896 49.2162 -65.2618 104.9864 -133.6647 -18.5849 -133.0689 -11.7199 103.3599 -18.0306 103.3184 -141.6018</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</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= 9870 NPrTT= 49230 LenC2= 9345 LenP2D= 31375.</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= 204 RedAO= T EigKep= 1.32D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 7 out of a maximum of 228</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">0.00305 0.00387 0.00448 0.00555 0.00611 0.00824 0.00897 0.01217 0.01329 0.01687 0.02033 0.02135 0.02194 0.02945 0.03149 0.03250 0.03370 0.03709 0.03718 0.03860 0.04160 0.04301 0.04462 0.04538 0.04557 0.04682 0.04711 0.04805 0.04948 0.05053 0.05327 0.05345 0.05540 0.06120 0.06297 0.06788 0.06941 0.07451 0.07815 0.08104 0.08410 0.08475 0.08663 0.08863 0.08882 0.09114 0.09165 0.09252 0.09388 0.10258 0.10753 0.12477 0.12656 0.12743 0.12842 0.13213 0.13771 0.14122 0.14328 0.15114 0.15502 0.16283 0.16721 0.19222 0.20329 0.21851 0.23074 0.25351 0.25438 0.26245 0.27190 0.27352 0.27757 0.28159 0.28531 0.28785 0.28859 0.28999 0.29199 0.29252 0.29738 0.29937 0.30499 0.31039 0.31405 0.31673 0.31997 0.32236 0.32395 0.32492 0.32502 0.32549 0.32608 0.32631 0.32656 0.32726 0.32777 0.32805 0.32818 0.32852 0.32870 0.32906 0.33066 0.33192 0.34099 0.34128 0.34672 0.87819</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.71175956D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00126669 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000292 0.00000284</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="243">2.86009 2.87541 2.38418 2.88457 2.83704 2.08093 2.98593 2.92763 2.09393 2.87348 2.07875 2.93321 2.91909 2.09583 2.92412 2.09320 2.09478 2.93007 2.08978 2.09199 2.92908 2.09110 2.09225 2.94193 2.09100 2.09221 2.90212 2.94169 2.09617 2.09775 2.08956 2.09332 2.93605 2.09918 2.09628 2.94285 2.09438 2.09278 2.09430 2.09629 2.04818 1.96356 2.16616 1.99641 2.02955 1.89613 1.90274 1.89211 2.00224 1.89113 1.87684 2.03775 1.96609 2.17143 2.02529 2.00258 2.00457 1.88413 1.85752 1.96721 1.90234 1.83766 2.05037 1.90899 1.85535 1.90995 1.88302 1.84449 1.97015 1.91350 1.88796 1.92229 1.90862 1.85761 2.00137 1.88013 1.93071 1.89764 1.90665 1.83994 1.98622 1.89917 1.92642 1.89038 1.89184 1.86575 2.14110 2.08688 2.05518 2.05919 1.86046 1.90709 1.87964 1.89856 1.84728 1.97598 1.92047 1.88548 1.94072 1.85603 1.88082 2.05628 1.89572 1.87953 1.89164 1.88166 1.84842 2.02102 1.86448 1.92945 1.90231 1.90273 1.83417 2.02149 1.86700 1.91199 1.89585 1.91453 1.84414 -2.85800 1.23186 -0.80638 -1.60944 2.48042 0.44218 1.06824 -1.12508 3.11987 -0.02077 2.66823 -2.69053 -0.00153 -1.36055 0.85048 2.81599 0.77346 2.98449 -1.33319 2.87039 -1.20176 0.76374 -3.01456 1.07858 -0.90525 1.13819 -1.05185 -3.03568 -0.96663 3.12651 1.14268 2.65384 0.50385 -1.51503 1.42107 -0.72892 -2.74780 -1.27314 2.86005 0.84117 -1.82250 2.34572 0.34310 2.29292 0.17796 -1.82466 0.25934 -1.85562 2.42494 -2.05497 1.09439 0.17768 -2.95615 2.24942 -0.88440 -1.15489 3.01354 1.02474 1.03467 -1.08008 -3.06888 3.03347 0.91872 -1.07008 -1.25989 2.91377 0.87156 0.88521 -1.22431 3.01666 2.92075 0.81123 -1.23099 1.20028 -0.95766 -2.95200 -2.97759 1.14766 -0.84668 -0.97805 -3.13599 1.15286 1.24771 -0.93586 -2.98487 -2.92103 1.17858 -0.87044 -0.90271 -3.08629 1.14789 1.12369 -2.98688 -0.94405 -2.02542 0.14719 2.19002 -0.75251 -2.87466 1.42201 1.35234 -0.76981 -2.75632 -2.93635 1.22468 -0.76183 -1.15168 3.01547 1.02455 1.00831 -1.10772 -3.09865 3.00169 0.88566 -1.10527 1.71933 -2.46336 -0.45559 -2.46205 -0.36155 1.64622 -0.46894 1.63156 -2.64385</array>
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                     </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">0.000067 0.000020 0.005424 0.001267</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">-6.100500e-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="40">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 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 5 11 4 5 17 6 7 18 8 19 9 11 20 12 21 22 10 23 24 14 25 26 13 27 28 13 15 29 30 31 32 16 33 34 16 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.5135 1.5216 1.2617 1.5264 1.5013 1.1012 1.5801 1.5492 1.1081 1.5206 1.1 1.5522 1.5447 1.1091 1.5474 1.1077 1.1085 1.5505 1.1059 1.107 1.55 1.1066 1.1072 1.5568 1.1065 1.1071 1.5357 1.5567 1.1092 1.1101 1.1057 1.1077 1.5537 1.1108 1.1093 1.5573 1.1083 1.1075 1.1083 1.1093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">1 1 4 4 5 3 3 3 6 6 7 1 1 3 3 8 4 4 4 9 9 11 4 4 4 12 12 21 5 5 5 10 10 23 6 6 6 14 14 25 8 8 8 13 13 27 2 2 6 7 7 7 15 15 29 10 10 10 11 11 31 9 9 9 16 16 33 12 12 12 16 16 35 14 14 14 15 15 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">4 17 5 17 17 6 7 18 7 18 18 8 19 8 19 19 9 11 20 11 20 20 12 21 22 21 22 22 10 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 6 13 13 15 29 30 29 30 30 11 31 32 31 32 32 16 33 34 33 34 34 16 35 36 35 36 36 15 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">117.3522 112.5036 124.112 114.3861 116.2846 108.6402 109.0189 108.4097 114.72 108.3537 107.535 116.7544 112.6484 124.4136 116.0408 114.7391 114.8535 107.9527 106.4281 112.7131 108.9963 105.2904 117.4776 109.3769 106.3036 109.4322 107.8893 105.6815 112.8811 109.6355 108.172 110.139 109.3559 106.4329 114.6701 107.7232 110.6216 108.727 109.2429 105.4209 113.8021 108.8144 110.3757 108.3107 108.3943 106.8998 122.6758 119.5693 117.7534 117.983 106.5963 109.2684 107.6957 108.7793 105.8415 113.2153 110.0348 108.0303 111.1949 106.3429 107.7628 117.8162 108.6168 107.6891 108.383 107.8114 105.9065 115.7958 106.827 110.5495 108.9944 109.0181 105.0902 115.8226 106.9715 109.5489 108.6241 109.6945 105.6617</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">1 1 1 5 5 5 17 17 17 4 4 17 17 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 1 1 1 3 3 3 19 19 19 4 4 4 11 11 11 20 20 20 4 4 9 9 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 2 2 2 6 6 6 7 7 7 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 12 12 12 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">6 7 18 6 7 18 6 7 18 8 19 8 19 9 11 20 9 11 20 9 11 20 12 21 22 12 21 22 12 21 22 10 23 24 10 23 24 10 23 24 14 25 26 14 25 26 14 25 26 2 13 2 13 2 13 15 29 30 15 29 30 15 29 30 13 27 28 13 27 28 13 27 28 16 33 34 16 33 34 16 33 34 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 16 35 36 16 35 36 16 35 36 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 14 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-163.7516 70.5802 -46.2023 -92.2144 142.1174 25.3349 61.2059 -64.4623 178.7552 -1.19 152.8785 -154.1561 -0.0876 -77.9539 48.7289 161.3441 44.316 170.9988 -76.386 164.4611 -68.856 43.7592 -172.7217 61.7981 -51.8672 65.2138 -60.2664 -173.9317 -55.3838 179.136 65.4707 152.0537 28.8683 -86.8049 81.4211 -41.7643 -157.4374 -72.9458 163.8688 48.1957 -104.4216 134.4001 19.6583 131.3748 10.1966 -104.5453 14.859 -106.3192 138.9389 -117.741 62.7042 10.1801 -169.3747 128.8822 -50.6726 -66.1704 172.6632 58.7135 59.2824 -61.884 -175.8337 173.8051 52.6387 -61.311 -72.1865 166.9467 49.9365 50.7189 -70.1479 172.8419 167.3467 46.4799 -70.5304 68.7708 -54.8701 -169.1371 -170.6031 65.756 -48.5111 -56.0381 -179.679 66.054 71.4888 -53.6208 -171.0206 -167.363 67.5274 -49.8724 -51.7216 -176.8312 65.769 64.3827 -171.1357 -54.0903 -116.0482 8.4335 125.4789 -43.1156 -164.7061 81.4754 77.4836 -44.1069 -157.9254 -168.2404 70.1691 -43.6494 -65.9862 172.774 58.7023 57.772 -63.4678 -177.5395 171.9843 50.7445 -63.3272 98.5101 -141.1403 -26.1033 -141.065 -20.7154 94.3216 -26.8681 93.4815</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.714676"
                                 y3="2.282756"
                                 z3="-0.877861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.146591"
                                 y3="-2.334097"
                                 z3="-0.751398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.949297"
                                 y3="1.041035"
                                 z3="-1.019311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.091884"
                                 y3="0.780325"
                                 z3="0.060984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.433107"
                                 y3="1.012975"
                                 z3="-0.732876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.438104"
                                 y3="-0.729732"
                                 z3="0.101404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.309449"
                                 y3="1.68673"
                                 z3="-0.199001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.994372"
                                 y3="0.745206"
                                 z3="0.643443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.372374"
                                 y3="-1.187814"
                                 z3="-1.034288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.087304"
                                 y3="-0.753251"
                                 z3="0.950931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.850071"
                                 y3="-1.555297"
                                 z3="0.127062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.348314"
                                 y3="1.707506"
                                 z3="0.926959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.743068"
                                 y3="-1.37933"
                                 z3="1.344191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.794441"
                                 y3="-1.509815"
                                 z3="-0.555662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.094359"
                                 y3="0.385064"
                                 z3="1.161436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.615118"
                                 y3="-0.28664"
                                 z3="-0.118652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.61019"
                                 y3="0.861964"
                                 z3="-2.045906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.339548"
                                 y3="1.065473"
                                 z3="1.055409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.119688"
                                 y3="0.810318"
                                 z3="-1.562917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.969119"
                                 y3="-0.912055"
                                 z3="1.078906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.799937"
                                 y3="1.395063"
                                 z3="-1.150788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.937784"
                                 y3="2.722436"
                                 z3="-0.359882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.38823"
                                 y3="1.269336"
                                 z3="1.412228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.001965"
                                 y3="1.206963"
                                 z3="0.715249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.944381"
                                 y3="-2.090515"
                                 z3="-1.526234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.412099"
                                 y3="-0.422097"
                                 z3="-1.833123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.809594"
                                 y3="-0.908977"
                                 z3="1.777718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.507474"
                                 y3="-1.299894"
                                 z3="0.079286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.088712"
                                 y3="2.501406"
                                 z3="0.696155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.865424"
                                 y3="2.019798"
                                 z3="1.873937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.255649"
                                 y3="-0.78353"
                                 z3="2.136799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.922716"
                                 y3="-2.382049"
                                 z3="1.78807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.755652"
                                 y3="-2.249038"
                                 z3="0.26791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.333811"
                                 y3="-2.020534"
                                 z3="-1.379982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.943274"
                                 y3="0.576871"
                                 z3="1.846368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.428497"
                                 y3="-0.317874"
                                 z3="1.707269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.6643"
                                 y3="-0.605457"
                                 z3="0.040137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.655703"
                                 y3="0.448972"
                                 z3="-0.945669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O2/c15-12-8-5-9-13-14(16-13)11-7-4-2-1-3-6-10(11)12/h10-11,13-14H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,10,9,7,13,8,6,4,11,5,3,2,1/CRV:12.3,15.1/rA:38OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s4;s4;s5;s6;s8;s2s6;s7;s10s11;s9;s12;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.653391 0.000000 1.465498 3.391492 0.000000 2.530294 3.448682 1.522848 0.000000 1.466120 3.585855 1.511464 2.657051 0.000000 3.829949 2.410916 2.513265 1.549766 3.460766 0.000000 3.156173 4.743872 2.488326 1.540009 3.840012 2.586266 0.000000 2.513175 3.852529 2.652282 3.140934 1.510289 3.775068 4.485427 0.000000 4.647494 2.781937 3.218408 2.590916 4.406360 1.540291 2.994105 5.061602 0.000000 3.800780 3.027105 3.416488 3.640206 2.526407 3.626396 5.158225 1.532501 4.900884 0.000000 4.060550 1.210845 2.839887 2.519281 3.137119 1.530232 3.909039 3.187003 2.534372 2.515402 0.000000 4.482876 5.600518 3.886694 2.588639 5.108758 3.204773 1.532142 5.436055 3.630679 5.966728 4.638468 0.000000 4.283596 2.378835 3.474821 3.110913 3.242450 2.593069 4.593476 2.563291 3.924260 1.534144 1.519806 5.142183 0.000000 5.900809 4.031065 4.553831 3.595665 5.807162 2.567604 3.542641 6.327190 1.534615 6.118589 3.708187 3.570483 4.920920 0.000000 5.557588 5.388732 4.640809 3.222124 5.876697 3.069549 2.594422 6.121329 3.203183 6.289120 4.515912 1.536364 5.152396 2.574673 0.000000 5.965308 5.221716 4.838160 3.685629 6.216695 3.215303 3.035911 6.732819 2.584648 6.803249 4.648417 2.583547 5.660745 1.536439 1.536555 0.000000 2.145430 3.489740 1.095882 2.222287 2.251639 2.871125 2.788604 3.595908 3.025809 4.210231 3.259215 4.278506 4.218954 4.408818 4.923227 4.784018 0.000000 2.666512 3.933567 2.162604 1.120859 2.753853 2.176610 2.163029 2.705620 3.517785 3.296792 2.826818 2.766461 2.833783 4.364578 3.502273 4.341199 3.119746 0.000000 2.147425 3.799871 2.249297 3.598909 1.096098 4.218957 4.716526 2.210875 4.944755 2.960613 3.688269 6.074823 3.891133 6.432301 6.798332 6.974728 2.556076 3.827521 0.000000 4.608526 3.138223 3.449260 2.160985 4.308531 1.127266 2.915914 4.318032 2.168928 4.061547 2.151562 2.964349 2.764902 2.522088 2.491179 2.970959 3.925024 2.371451 5.163733 0.000000 3.635243 4.769505 2.775051 2.182599 4.270750 2.817326 1.109751 5.160134 2.620617 5.737386 4.166541 2.171490 5.145392 3.127544 2.835843 2.681103 2.625670 3.090846 4.971367 3.314300 0.000000 2.738095 5.483286 2.612093 2.159738 3.797932 3.518512 1.112072 4.514194 3.991710 5.477222 4.661817 2.162322 5.187997 4.625738 3.525412 4.034953 2.949620 2.525896 4.643982 3.909043 1.769395 0.000000 2.593300 4.382656 2.834613 2.866349 2.160835 3.701715 4.055010 1.110473 5.115190 2.189145 3.463544 4.781457 2.726957 6.201318 5.559102 6.387867 3.909740 2.089492 3.097937 4.017631 4.911782 4.039089 0.000000 2.987812 4.779469 3.514970 4.167695 2.143831 4.882807 5.410836 1.110684 6.138351 2.175911 4.232078 6.373493 3.491002 7.428811 7.157682 7.806804 4.387156 3.680900 2.475031 5.416102 6.097503 5.277659 1.758923 0.000000 5.159115 2.243182 3.694536 3.389356 4.654943 2.181113 4.020249 5.316257 1.113579 4.917225 2.497980 4.734358 3.995936 2.168397 4.239631 3.516829 3.376963 4.274765 4.993279 2.859394 3.608627 4.952264 5.570409 6.353263 0.000000 4.243286 3.372353 2.894691 2.603157 4.249186 2.187624 2.669840 5.187770 1.107266 5.301438 3.200606 3.609676 4.578941 2.173915 3.528299 2.794826 2.404941 3.691172 4.704142 2.986001 1.979411 3.504783 5.275960 6.201623 1.759704 0.000000 4.650585 3.939414 4.450530 4.585024 3.448434 4.570021 6.070397 2.165061 5.902366 1.108842 3.449807 6.744598 2.163263 7.029861 7.051164 7.688294 5.290796 4.057265 3.819920 4.829539 6.734359 6.347763 2.626577 2.375510 5.908672 6.367205 0.000000 4.118936 2.708021 3.637463 4.157286 2.676422 3.986623 5.674514 2.182655 5.006548 1.111362 2.670076 6.637263 2.172423 6.337299 6.898864 7.197026 4.193367 4.072288 2.701889 4.603210 6.078198 6.011017 3.103286 2.633116 4.798103 5.350704 1.768831 0.000000 5.059434 6.589028 4.623962 3.513764 5.894747 4.221339 2.151924 6.331740 4.421605 6.985762 5.682844 1.109836 6.231064 4.212308 2.166892 2.951985 4.887591 3.734158 6.819635 4.036197 2.509210 2.406358 5.659298 7.207888 5.533797 4.213686 7.770915 7.638068 0.000000 4.523124 5.909401 4.153494 2.822860 5.127040 3.569178 2.171892 5.172651 4.357711 5.750761 4.817343 1.107915 4.985571 4.384540 2.165709 3.514470 4.778537 2.538233 6.174638 3.167207 3.089263 2.518762 4.343955 6.035687 5.413331 4.462135 6.386925 6.565757 1.765092 0.000000 4.324464 3.279914 3.658404 2.927541 3.584532 2.648495 4.258858 2.755051 4.138326 2.182237 2.190699 4.545055 1.104890 4.917323 4.608635 5.390578 4.540847 2.329690 4.438794 2.466830 4.989098 4.830772 2.453977 3.677651 4.468350 4.796644 2.582114 3.093656 5.633803 4.203432 0.000000 5.376883 2.655855 4.532818 4.128202 4.259326 3.338932 5.563300 3.498334 4.499947 2.170265 2.143136 5.975589 1.111192 5.339049 5.763734 6.220445 5.190926 3.863757 4.780488 3.320618 6.063135 6.233131 3.700077 4.284300 4.392021 5.298626 2.393816 2.569525 7.082007 5.808066 1.766877 0.000000 6.467904 4.034070 5.119391 4.039247 6.210114 2.776156 4.218978 6.493789 2.176091 6.069928 3.674555 4.031688 4.706724 1.107351 2.802071 2.176952 5.134294 4.602869 6.872496 2.374224 4.025614 5.330508 6.336240 7.603252 2.554366 3.091470 6.868605 6.337444 4.781322 4.647019 4.661652 4.920946 0.000000 6.652642 4.535134 5.277149 4.520098 6.548150 3.499399 4.385951 7.196490 2.158741 6.947653 4.471297 4.493491 5.797151 1.109620 3.507570 2.162516 4.930253 5.380347 7.049457 3.587008 3.751213 5.410851 7.166689 8.283739 2.394924 2.540338 7.888908 7.032209 4.981803 5.391515 5.912789 6.148034 1.761258 0.000000 6.507216 6.413178 5.689008 4.249964 6.892091 4.127751 3.514592 7.043174 4.245211 7.211107 5.520716 2.160450 6.034351 3.382872 1.107510 2.171322 5.997092 4.382569 7.846219 3.413429 3.774424 4.301623 6.384037 8.050048 5.242399 4.576400 7.894265 7.884064 2.399396 2.529873 5.381807 6.570270 3.447860 4.186561 0.000000 5.532816 4.784501 4.548666 3.062035 5.600059 2.590385 2.984053 5.627555 3.064038 5.584412 3.844123 2.171975 4.319777 2.583698 1.111498 2.177850 4.971112 3.162379 6.538294 1.696371 3.390830 3.967219 5.080073 6.682819 3.974971 3.684875 6.266430 6.233012 3.067014 2.410299 3.738217 4.816680 2.430675 3.640022 1.764785 0.000000 7.062282 6.114015 5.945237 4.777846 7.320523 4.228467 4.070176 7.800226 3.511453 7.806328 5.596252 3.391171 6.584360 2.160836 2.168677 1.107990 5.858766 5.372269 8.072464 3.850637 3.691200 5.012166 7.425339 8.879459 4.300780 3.757597 8.655530 8.201321 3.544776 4.253057 6.282794 7.042750 2.529066 2.406113 2.276016 2.803720 0.000000 5.675239 5.553849 4.643489 3.718057 6.118577 3.583106 2.755806 6.843722 2.810785 7.107079 5.046766 2.607664 6.142709 2.175023 2.181532 1.107578 4.424808 4.510700 6.813038 3.628916 2.093091 3.591500 6.539251 7.872298 3.759962 2.565170 8.061732 7.444472 2.688782 3.690904 5.928073 6.826915 3.092268 2.527984 2.809720 3.021948 1.760938 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8343507 0.4140650 0.3376166</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.91309 -9.90600 -9.90600 -9.90385 -9.90245 -9.89080 -9.89037 -9.88820 -9.88795 -9.88636 -9.88254 -0.98361 -0.98041 -0.76700 -0.73990 -0.71449 -0.70294 -0.66823 -0.63011 -0.62557 -0.57949 -0.57392 -0.53356 -0.52494 -0.51387 -0.49221 -0.46831 -0.45463 -0.44039 -0.42616 -0.41808 -0.40924 -0.39985 -0.39319 -0.38304 -0.37349 -0.37104 -0.36330 -0.35051 -0.34865 -0.33346 -0.33003 -0.32152 -0.31466 -0.31115 -0.30048 -0.29760 -0.29320 -0.29039 -0.28134 -0.27263 -0.26135 -0.25649 -0.24631 -0.20989 -0.19795</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.05570 0.04481 0.04997 0.06772 0.08445 0.08833 0.09355 0.09805 0.10547 0.10722 0.11177 0.12260 0.12382 0.13160 0.13658 0.13789 0.14784 0.15500 0.15874 0.16137 0.16235 0.16975 0.18099 0.18597 0.19030 0.19176 0.19542 0.19795 0.20768 0.21718 0.22262 0.22585 0.23547 0.24123 0.25200 0.25918 0.26673 0.27405 0.27740 0.28302 0.29600 0.29955 0.30697 0.31234 0.32687 0.33568 0.34213 0.34578 0.35060 0.35681 0.36617 0.37688 0.38533 0.39319 0.40079 0.40784 0.41773 0.41985 0.43141 0.43663 0.43871 0.44995 0.46307 0.46464 0.47573 0.48037 0.49264 0.51143 0.51688 0.52352 0.52614 0.55211 0.55733 0.56942 0.58656 0.59737 0.61482 0.63416 0.66365 0.67204 0.68958 0.71060 0.74799 0.76627 0.78277 0.79907 0.82626 0.84236 0.86070 0.89150 0.89790 0.91402 0.93398 0.95766 0.96157 0.98088 0.99173 1.00252 1.01918 1.03403 1.05175 1.06754 1.07615 1.09899 1.11184 1.12604 1.13095 1.13690 1.14995 1.16007 1.16962 1.18017 1.19703 1.24378 1.26122 1.26964 1.31075 1.32586 1.37672 1.40289 1.41532 1.43765 1.47476 1.54233 1.55854 1.68611 1.74554 22.39099 22.50194 22.53573 22.54283 22.56951 22.60227 22.64581 22.66193 22.66965 22.67668 22.69069 22.71017 22.71900 22.74270 41.52270 41.57165</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.76385 -18.75516 -9.98220 -9.95018 -9.94794 -9.91309 -9.90600 -9.90600 -9.90385 -9.90245 -9.89080 -9.89037 -9.88820 -9.88795 -9.88636 -9.88254 -0.98361 -0.98041 -0.76700 -0.73990 -0.71449 -0.70294 -0.66823 -0.63011 -0.62557 -0.57949 -0.57392 -0.53356 -0.52494 -0.51387 -0.49221 -0.46831 -0.45463 -0.44039 -0.42616 -0.41808 -0.40924 -0.39985 -0.39319 -0.38304 -0.37349 -0.37104 -0.36330 -0.35051 -0.34865 -0.33346 -0.33003 -0.32152 -0.31466 -0.31115 -0.30048 -0.29760 -0.29320 -0.29039 -0.28134 -0.27263 -0.26135 -0.25649 -0.24631 -0.20989 -0.19795 -0.05570 0.04481 0.04997 0.06772 0.08445 0.08833 0.09355 0.09805 0.10547 0.10722 0.11177 0.12260 0.12382 0.13160 0.13658 0.13789 0.14784 0.15500 0.15874 0.16137 0.16235 0.16975 0.18099 0.18597 0.19030 0.19176 0.19542 0.19795 0.20768 0.21718 0.22262 0.22585 0.23547 0.24123 0.25200 0.25918 0.26673 0.27405 0.27740 0.28302 0.29600 0.29955 0.30697 0.31234 0.32687 0.33568 0.34213 0.34578 0.35060 0.35681 0.36617 0.37688 0.38533 0.39319 0.40079 0.40784 0.41773 0.41985 0.43141 0.43663 0.43871 0.44995 0.46307 0.46464 0.47573 0.48037 0.49264 0.51143 0.51688 0.52352 0.52614 0.55211 0.55733 0.56942 0.58656 0.59737 0.61482 0.63416 0.66365 0.67204 0.68958 0.71060 0.74799 0.76627 0.78277 0.79907 0.82626 0.84236 0.86070 0.89150 0.89790 0.91402 0.93398 0.95766 0.96157 0.98088 0.99173 1.00252 1.01918 1.03403 1.05175 1.06754 1.07615 1.09899 1.11184 1.12604 1.13095 1.13690 1.14995 1.16007 1.16962 1.18017 1.19703 1.24378 1.26122 1.26964 1.31075 1.32586 1.37672 1.40289 1.41532 1.43765 1.47476 1.54233 1.55854 1.68611 1.74554 22.39099 22.50194 22.53573 22.54283 22.56951 22.60227 22.64581 22.66193 22.66965 22.67668 22.69069 22.71017 22.71900 22.74270 41.52270 41.57165</array>
                     <matrix cols="204"
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                            size="204">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|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="204">1.13263 0.85901 0.96967 0.95760 1.02325 0.97311 1.35424 0.26258 0.27998 0.47552 1.13244 0.85920 0.97438 0.83624 1.23892 1.03868 1.13075 0.38764 0.27779 0.27926 1.17437 0.81392 0.75837 0.55902 0.87302 0.75073 0.95604 0.01076 0.07930 0.16190 1.17431 0.81398 0.72670 0.57248 0.88375 0.85340 0.89111 0.05257 0.03451 0.06969 1.17439 0.81400 0.76070 0.54367 0.88715 0.74478 0.94303 0.06725 0.07554 0.09389 1.17429 0.81388 0.72067 0.62682 0.87924 0.86188 0.89936 0.02588 0.01236 0.13803 1.17426 0.81413 0.71950 0.65056 0.87089 0.90485 0.89304 0.08582 0.18008 0.14396 1.17426 0.81419 0.72700 0.64059 0.92655 0.88033 0.87381 0.19027 0.09261 0.12701 1.17424 0.81418 0.71803 0.66031 0.86936 0.93071 0.87614 0.09267 0.20896 0.14232 1.17428 0.81426 0.72425 0.62956 0.86738 0.86724 0.92838 0.12664 0.06742 0.19236 1.17461 0.81367 0.79188 0.36719 0.87381 0.75741 0.83687 0.08625 0.12960 0.05076 1.17429 0.81420 0.72440 0.61920 0.88975 0.88132 0.88933 0.15147 0.14060 0.16463 1.17424 0.81412 0.72610 0.65208 0.88101 0.92419 0.88616 0.10018 0.19880 0.15800 1.17430 0.81421 0.72412 0.62019 0.87066 0.87637 0.90950 0.09670 0.15119 0.21611 1.17428 0.81419 0.72522 0.61907 0.90273 0.87843 0.88061 0.16479 0.09867 0.13889 1.17429 0.81423 0.72496 0.61724 0.89920 0.88358 0.88017 0.16972 0.09252 0.10956 0.51888 0.23834 0.51217 0.29476 0.51902 0.24827 0.50802 0.27237 0.51532 0.28129 0.51018 0.25683 0.51075 0.28076 0.51148 0.26743 0.50668 0.23376 0.51677 0.29096 0.51395 0.27153 0.50973 0.25536 0.51452 0.27537 0.51528 0.28550 0.51512 0.27057 0.50640 0.25860 0.51548 0.27818 0.51526 0.27352 0.51670 0.27137 0.51940 0.28818 0.51618 0.28196 0.51571 0.28824</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8329 -0.1593 2.2626</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4163</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.9030 -111.6159 -95.6965</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4248 3.8529 -2.3591</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8355 -11.8774 4.0419 -1.4248 3.8529 -2.3591</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.3411 -7.3189 -11.5397 -17.5556 -1.1880 1.1084 9.6892 0.0204 16.2713 -2.2339</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2905.7749 -1330.0230 -574.6447 1.4837 -17.6192 -29.6497 0.3111 -12.7682 3.0797 -736.0943 -587.6494 -311.3890 1.1828 29.4259 -3.8928</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.715049"
                                 y3="2.34159"
                                 z3="-0.915278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.237875"
                                 y3="-2.337587"
                                 z3="-0.82119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.962991"
                                 y3="1.029786"
                                 z3="-0.980459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.083897"
                                 y3="0.767164"
                                 z3="0.098937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.444397"
                                 y3="1.01811"
                                 z3="-0.737163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.431894"
                                 y3="-0.774126"
                                 z3="0.100621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.295185"
                                 y3="1.704573"
                                 z3="-0.133831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.091043"
                                 y3="0.769653"
                                 z3="0.616454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.387085"
                                 y3="-1.228507"
                                 z3="-1.03535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.18811"
                                 y3="-0.736708"
                                 z3="0.970827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.896618"
                                 y3="-1.562183"
                                 z3="0.113721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.400314"
                                 y3="1.725407"
                                 z3="0.949052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.819812"
                                 y3="-1.38745"
                                 z3="1.328489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.844068"
                                 y3="-1.504138"
                                 z3="-0.583984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.241851"
                                 y3="0.432716"
                                 z3="1.158808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.707044"
                                 y3="-0.291131"
                                 z3="-0.139189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.634636"
                                 y3="0.782524"
                                 z3="-2.00205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.355009"
                                 y3="1.026833"
                                 z3="1.082672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.073832"
                                 y3="0.761576"
                                 z3="-1.602071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.907963"
                                 y3="-0.98712"
                                 z3="1.079404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.748969"
                                 y3="1.480895"
                                 z3="-1.119218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.883099"
                                 y3="2.730059"
                                 z3="-0.21958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.529733"
                                 y3="1.310013"
                                 z3="1.40123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.107107"
                                 y3="1.208806"
                                 z3="0.599507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.970424"
                                 y3="-2.154229"
                                 z3="-1.475703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.393976"
                                 y3="-0.488119"
                                 z3="-1.858521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.866928"
                                 y3="-0.85666"
                                 z3="1.836379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.634982"
                                 y3="-1.302376"
                                 z3="0.130527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.099038"
                                 y3="2.541503"
                                 z3="0.673005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.955026"
                                 y3="2.023607"
                                 z3="1.9212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.322525"
                                 y3="-0.808371"
                                 z3="2.128522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.01595"
                                 y3="-2.405016"
                                 z3="1.719855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.824658"
                                 y3="-2.243093"
                                 z3="0.245193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.368445"
                                 y3="-2.003713"
                                 z3="-1.424226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.133663"
                                 y3="0.722771"
                                 z3="1.749459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.694848"
                                 y3="-0.287851"
                                 z3="1.797575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.738115"
                                 y3="-0.666969"
                                 z3="0.015297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.776229"
                                 y3="0.439961"
                                 z3="-0.970622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O2/c15-12-8-5-9-13-14(16-13)11-7-4-2-1-3-6-10(11)12/h10-11,13-14H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,10,9,7,13,8,6,4,11,5,3,2,1/CRV:12.3,15.1/rA:38OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s4;s4;s5;s6;s8;s2s6;s7;s10s11;s9;s12;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.704386 0.000000 1.513496 3.382326 0.000000 2.596855 3.497598 1.526447 0.000000 1.521602 3.566995 1.501298 2.674754 0.000000 3.917793 2.466227 2.523596 1.580088 3.490994 0.000000 3.174580 4.819534 2.504291 1.549236 3.849638 2.635182 0.000000 2.590473 3.893069 2.673277 3.216843 1.520579 3.880776 4.547087 0.000000 4.731094 2.857681 3.259717 2.639623 4.451568 1.552186 3.069876 5.174431 0.000000 3.899131 3.094763 3.446618 3.705112 2.559243 3.723318 5.223031 1.550524 5.019863 0.000000 4.119237 1.261652 2.814239 2.527348 3.126905 1.544717 3.941697 3.241250 2.578178 2.582049 0.000000 4.559783 5.733942 3.939381 2.647019 5.178303 3.292746 1.547378 5.583824 3.700012 6.106797 4.730305 0.000000 4.353299 2.421266 3.450857 3.127023 3.231678 2.637045 4.626250 2.603097 3.987128 1.556801 1.535734 5.257691 0.000000 5.973686 4.172908 4.590387 3.639194 5.861148 2.611548 3.591309 6.468131 1.550000 6.276429 3.805639 3.602371 5.042117 0.000000 5.702323 5.626981 4.755381 3.347813 6.022525 3.236060 2.660459 6.365000 3.318757 6.538141 4.711555 1.556673 5.381657 2.635709 0.000000 6.077222 5.394936 4.925625 3.782048 6.317588 3.319247 3.130484 6.921723 2.657816 6.998131 4.782597 2.637847 5.822554 1.553691 1.557291 0.000000 2.186105 3.390194 1.101183 2.220512 2.220512 2.825220 2.839829 3.590357 3.010999 4.203129 3.169033 4.336929 4.148002 4.397853 5.014034 4.844912 0.000000 2.751382 3.965282 2.150851 1.108062 2.770815 2.197065 2.159248 2.787362 3.550699 3.339019 2.816950 2.845640 2.834578 4.406546 3.646392 4.441875 3.106990 0.000000 2.194179 3.685827 2.216752 3.586741 1.100029 4.188992 4.704602 2.218607 4.917457 2.979550 3.617190 6.115838 3.844355 6.418060 6.900612 7.016302 2.471861 3.830170 0.000000 4.683936 3.168696 3.436773 2.172075 4.308037 1.109065 2.977766 4.392337 2.181744 4.105157 2.125970 3.098694 2.768224 2.604355 2.732997 3.131170 3.873836 2.377207 5.109103 0.000000 3.575165 4.857042 2.752721 2.183066 4.236089 2.882327 1.107673 5.190774 2.734749 5.801793 4.216585 2.182150 5.191808 3.224305 2.918352 2.816841 2.636036 3.079158 4.899997 3.410620 0.000000 2.717587 5.526436 2.622577 2.143159 3.777684 3.547594 1.108508 4.509540 4.073048 5.478165 4.658521 2.162630 5.162957 4.680450 3.569516 4.136268 3.045261 2.475834 4.630714 3.937689 1.766207 0.000000 2.663469 4.462402 2.864550 2.970137 2.159910 3.847916 4.140300 1.105862 5.265213 2.192663 3.546019 4.968137 2.790266 6.382652 5.842910 6.620721 3.930897 2.216099 3.101071 4.147065 4.968817 4.036209 0.000000 3.049543 4.777841 3.523323 4.243835 2.141881 4.978296 5.474333 1.107035 6.228916 2.183450 4.268677 6.537246 3.536054 7.555100 7.410959 7.991022 4.359801 3.787453 2.472775 5.495754 6.109146 5.280840 1.772317 0.000000 5.266710 2.310539 3.757834 3.435107 4.719129 2.163214 4.098347 5.424179 1.106562 5.028746 2.522426 4.793287 4.029499 2.174470 4.335011 3.570223 3.387887 4.291994 4.987374 2.809736 3.734614 5.043981 5.703404 6.434114 0.000000 4.308479 3.379826 2.937740 2.669022 4.273087 2.201281 2.791453 5.274740 1.107174 5.390966 3.207830 3.714146 4.614570 2.181629 3.656071 2.888805 2.397999 3.742277 4.646376 3.019373 2.132980 3.647436 5.408765 6.259661 1.761213 0.000000 4.736138 4.020913 4.463867 4.611349 3.487331 4.636760 6.090078 2.176030 5.999147 1.106509 3.505433 6.836135 2.174943 7.163439 7.256469 7.847787 5.279032 4.055761 3.882091 4.836282 6.762989 6.297165 2.583005 2.419439 6.004461 6.439349 0.000000 4.249511 2.779127 3.716559 4.256061 2.748642 4.101149 5.780845 2.196656 5.156150 1.107149 2.750713 6.801636 2.176509 6.521450 7.166501 7.416246 4.230457 4.134007 2.752578 4.651677 6.188326 6.065984 3.108188 2.597860 4.951302 5.468980 1.778312 0.000000 5.073267 6.696786 4.638891 3.545265 5.919373 4.293562 2.146001 6.438925 4.479088 7.096731 5.754850 1.109247 6.329409 4.244083 2.168728 3.008845 4.918359 3.793744 6.815309 4.173386 2.481862 2.396382 5.807748 7.328711 5.585503 4.300520 7.837451 7.772819 0.000000 4.649319 6.060968 4.233453 2.898347 5.237637 3.669026 2.181817 5.360744 4.431703 5.913916 4.925113 1.110079 5.122111 4.417163 2.183597 3.559886 4.861947 2.651971 6.268618 3.296884 3.095341 2.496205 4.570848 6.257813 5.473820 4.572727 6.496021 6.746618 1.770584 0.000000 4.397846 3.323623 3.629580 2.929087 3.578656 2.681706 4.276159 2.811435 4.186716 2.196771 2.192955 4.655181 1.105749 5.020187 4.828475 5.541356 4.479483 2.323330 4.410118 2.471372 5.022214 4.785274 2.544377 3.763082 4.478771 4.835127 2.561575 3.095720 5.735016 4.336522 0.000000 5.437346 2.658356 4.494250 4.135149 4.235362 3.357627 5.593610 3.528716 4.533869 2.172154 2.131416 6.095729 1.107735 5.453349 6.000997 6.377869 5.091268 3.865528 4.709736 3.312079 6.110257 6.207647 3.763899 4.322941 4.380971 5.301590 2.416011 2.522507 7.192151 5.951629 1.788049 0.000000 6.555529 4.201223 5.153663 4.073673 6.274027 2.811421 4.250531 6.649060 2.176187 6.240924 3.785342 4.052713 4.845282 1.110840 2.858094 2.176353 5.115777 4.637248 6.872598 2.438667 4.109357 5.358909 6.529203 7.751807 2.531317 3.090696 7.016509 6.528786 4.811514 4.665832 4.775404 5.062838 0.000000 6.706907 4.657607 5.306635 4.559170 6.587306 3.529925 4.440147 7.319899 2.162858 7.094364 4.555325 4.525048 5.905525 1.109303 3.553066 2.167696 4.911380 5.415981 7.012944 3.654531 3.854637 5.480575 7.331608 8.384488 2.403291 2.526691 8.018597 7.208128 5.012978 5.423001 6.004670 6.248039 1.771995 0.000000 6.627883 6.695331 5.789870 4.373419 7.038565 4.320007 3.545091 7.313158 4.371080 7.506312 5.761977 2.156485 6.330412 3.473779 1.108301 2.185634 6.067460 4.548102 7.948726 3.711852 3.806682 4.297963 6.698281 8.334801 5.355827 4.689314 8.155466 8.189872 2.353080 2.543252 5.679619 6.899396 3.573886 4.253417 0.000000 5.806955 5.150307 4.778433 3.288692 5.877267 2.870031 3.107915 5.999158 3.258917 5.957700 4.166283 2.204529 4.670259 2.678329 1.107454 2.185317 5.164138 3.397220 6.777652 2.048831 3.539892 4.056985 5.477820 7.066961 4.143834 3.885797 6.586498 6.623825 3.071363 2.430115 4.064450 5.165273 2.499943 3.711862 1.758938 0.000000 7.180579 6.261240 6.031012 4.870880 7.415805 4.308398 4.183326 7.982542 3.556484 7.983918 5.706251 3.472848 6.726809 2.155784 2.180763 1.108254 5.919220 5.472491 8.104513 3.988092 3.851680 5.143550 7.658386 9.060782 4.316308 3.837506 8.797675 8.397962 3.662437 4.314771 6.420052 7.179394 2.489645 2.394809 2.303054 2.737733 0.000000 5.811488 5.733964 4.775792 3.858021 6.251795 3.715661 2.907755 7.055985 2.914787 7.325011 5.198065 2.688988 6.319890 2.190419 2.195469 1.109307 4.542788 4.650544 6.886617 3.803435 2.283727 3.765476 6.793219 8.074862 3.854539 2.706442 8.244897 7.692484 2.752558 3.766609 6.095926 6.991558 3.095557 2.518648 2.758003 3.059740 1.767076 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8184525 0.3948449 0.3231855</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= 202 202 202 202 202 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="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= 9870 NPrTT= 49230 LenC2= 9310 LenP2D= 31111.</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= 204 RedAO= T EigKep= 1.41D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 202 202 202 202 202 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">-695.788235898332</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.916289970783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128054072451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.085830657622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169540686839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.603126075249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.482704582373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.087053511398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.483927436149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141450323737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054396812339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141655255951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204932214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141707243701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051987750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141711519141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004275440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141356048288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000355470853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141357255484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001207196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141357023397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000232087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141357377885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000354489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141357393686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141357394704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141357394977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141357395017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.141357394987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-696.141357395</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.932127975195e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.056574818276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.449362610434e+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=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   402653184 MDV=   183882758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882758 LenY=   183840701</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.27701593e-01 -6.26539036e-02 8.90190835e-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 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000826940 0.039656371 -0.004023709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021267931 -0.047292906 -0.053097224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002551338 -0.012099268 0.004211221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004866320 0.006591232 0.004970215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003475833 -0.010075157 0.000903362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010674405 -0.008440044 0.005155356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789281 0.007696707 -0.002512505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006446672 0.005628112 0.005288250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002022161 -0.007442219 -0.008370176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015703525 -0.004375195 0.005245108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021894832 0.038694134 0.051641915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002529038 0.008691836 0.003510874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000288556 -0.005674372 0.009772574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005746466 -0.004144837 -0.009500504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003440719 -0.000564554 0.011393374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010211207 -0.003588473 -0.000807548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000424844 -0.003360383 -0.002806778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329733 -0.000041732 -0.008257131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006046 -0.003291162 -0.002417161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011663994 -0.000857183 -0.009901726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841006 0.001927270 0.001729290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430326 -0.002507921 0.001042976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529191 -0.002160628 -0.002678412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014799 -0.001143551 -0.002307968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108444 0.003589198 0.003757870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001481599 -0.001516589 -0.000566724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000973918 0.000414075 -0.000259408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001824504 0.000477728 0.001606196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000410053 -0.000904373 -0.000541007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001270806 0.001119708 0.000719534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000682063 0.002061621 -0.001141994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000129293 0.000405594 -0.003864877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000838496 0.000004725 0.002143513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010396 0.000332893 -0.000457411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000642529 0.001288681 0.000790289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006905128 0.002171840 0.000454518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000100365 -0.000939148 -0.000279298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338479 -0.000332031 -0.000544873</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053097224</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011103262</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">-696.155170650096</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155206511465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035861369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155200020079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006491386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155207554687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007534608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155207749640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155207761880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155207765297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155207765371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155207765360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-696.155207765</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.925504795636e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.017961762914e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.430505563696e+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=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   402653184 MDV=   183882758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882758 LenY=   183840701</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.925504795636D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2267S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T09:58:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.287587 -0.155315 -0.137434 -0.072503 -0.104404 -0.152403 -0.437085 -0.446621 -0.486923 -0.391777 0.117934 -0.449203 -0.514868 -0.453352 -0.396880 -0.365457 0.242782 0.193072 0.232710 0.219612 0.203398 0.232985 0.208484 0.221094 0.259561 0.192273 0.214524 0.234907 0.210118 0.199223 0.214312 0.234999 0.206336 0.211220 0.211928 0.192421 0.201864 0.196055</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.312666 -0.197089 -0.134620 -0.074809 -0.090533 -0.157995 -0.423853 -0.438148 -0.471040 -0.383343 0.134299 -0.434739 -0.501675 -0.439916 -0.394880 -0.354804 0.244890 0.193293 0.228690 0.228625 0.201260 0.231842 0.208015 0.218329 0.253902 0.193959 0.213164 0.231082 0.203933 0.196177 0.209009 0.233521 0.197356 0.206809 0.204839 0.191318 0.193361 0.192434</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.66531677e-01 -1.32622417e-01 1.00607894e+00</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.8697 -9.0805 -9.8521 -20.3740 -1.7947 2.8091 8.5149 -0.7127 18.7263 -2.7587</array>
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                  </list>
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            <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">-696.1552078</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.913E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.606E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3678518,-9.138751,2.7708992,-1.168566,3.425707,-1.5588515</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3665317 -0.1326224 1.0060789</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.71504897"
                        y3="2.34159045"
                        z3="-0.91527765">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019988 -0.000044045 -0.000003838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015780 -0.000001225 0.000082773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000041165 -0.000037476 -0.000016437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000093438 0.000131212 0.000026132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000034330 -0.000068782 0.000084071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000049641 -0.000104987 0.000090974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011983 -0.000048381 -0.000053202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011431 0.000015855 -0.000039683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000022188 -0.000051051 -0.000012337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000018845 -0.000013746 0.000059295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017453 0.000036664 -0.000089299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003166 0.000075485 -0.000033367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006038 0.000009136 0.000008408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000046965 0.000055431 -0.000028307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000032918 -0.000033740 -0.000038719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006593 -0.000002661 0.000057541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001081 0.000002956 -0.000022387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004826 -0.000000891 -0.000052655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001585 0.000020340 -0.000027725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011002 0.000067625 0.000001592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007486 -0.000009362 0.000024404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008951 0.000009063 -0.000011921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010679 0.000028087 -0.000012627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000016576 0.000000016 0.000014850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000016006 -0.000007573 0.000020082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000014203 -0.000034854 -0.000018093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000269 0.000033373 -0.000015465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000023593 -0.000000818 -0.000009828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004939 0.000003921 -0.000011083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007730 0.000002638 -0.000015331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000033705 0.000027502 0.000002439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000014440 0.000008179 0.000039315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000018261 -0.000004378 0.000030340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000026033 -0.000003088 0.000002934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000021958 0.000009728 -0.000041279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000029084 -0.000040821 0.000009031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001081 -0.000039314 0.000014153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000018447 0.000009983 -0.000014748</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.23787501"
                        y3="-2.33758655"
                        z3="-0.82118995"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.9629905"
                        y3="1.02978624"
                        z3="-0.98045899"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.08389747"
                        y3="0.76716403"
                        z3="0.09893692"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.44439704"
                        y3="1.01810993"
                        z3="-0.73716293"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.43189438"
                        y3="-0.77412578"
                        z3="0.10062057"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29518509"
                        y3="1.70457271"
                        z3="-0.13383069"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.0910432"
                        y3="0.76965263"
                        z3="0.61645411"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38708548"
                        y3="-1.22850691"
                        z3="-1.03534966"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.18811026"
                        y3="-0.73670771"
                        z3="0.97082732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.89661759"
                        y3="-1.56218308"
                        z3="0.11372129"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.40031424"
                        y3="1.7254069"
                        z3="0.94905212"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.81981192"
                        y3="-1.38745017"
                        z3="1.32848896"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84406753"
                        y3="-1.504138"
                        z3="-0.58398408"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.24185109"
                        y3="0.43271636"
                        z3="1.15880782"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.70704423"
                        y3="-0.29113125"
                        z3="-0.13918933"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.63463613"
                        y3="0.78252396"
                        z3="-2.00204988"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.35500887"
                        y3="1.02683255"
                        z3="1.08267206"/>
                  <atom elementType="H"
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                        y3="0.76157624"
                        z3="-1.60207118"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.90796288"
                        y3="-0.98712008"
                        z3="1.07940365"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.74896854"
                        y3="1.48089525"
                        z3="-1.11921804"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.88309949"
                        y3="2.73005869"
                        z3="-0.21957996"/>
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                        id="a23"
                        x3="2.52973305"
                        y3="1.31001287"
                        z3="1.40122956"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.10710656"
                        y3="1.20880575"
                        z3="0.59950692"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.97042399"
                        y3="-2.15422934"
                        z3="-1.475703"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.39397554"
                        y3="-0.48811872"
                        z3="-1.85852102"/>
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                        id="a27"
                        x3="3.86692844"
                        y3="-0.85665973"
                        z3="1.8363793"/>
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                        id="a28"
                        x3="3.63498165"
                        y3="-1.30237596"
                        z3="0.13052709"/>
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                        id="a29"
                        x3="-3.09903812"
                        y3="2.54150281"
                        z3="0.67300544"/>
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                        id="a30"
                        x3="-1.95502603"
                        y3="2.0236072"
                        z3="1.92119985"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.32252516"
                        y3="-0.80837107"
                        z3="2.12852241"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.01594954"
                        y3="-2.40501562"
                        z3="1.71985459"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.82465826"
                        y3="-2.24309327"
                        z3="0.24519303"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.36844462"
                        y3="-2.00371291"
                        z3="-1.42422618"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.1336632"
                        y3="0.72277135"
                        z3="1.7494594"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.69484806"
                        y3="-0.28785091"
                        z3="1.79757546"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.73811464"
                        y3="-0.66696914"
                        z3="0.01529736"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.77622877"
                        y3="0.43996132"
                        z3="-0.9706217"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O2/c15-12-8-5-9-13-14(16-13)11-7-4-2-1-3-6-10(11)12/h10-11,13-14H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,10,9,7,13,8,6,4,11,5,3,2,1/CRV:12.3,15.1/rA:38OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s4;s4;s5;s6;s8;s2s6;s7;s10s11;s9;s12;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276377</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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(C14H22O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.71505"
                        y3="2.34159"
                        z3="-0.91528"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.23788"
                        y3="-2.33759"
                        z3="-0.82119"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.96299"
                        y3="1.02979"
                        z3="-0.98046"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0839"
                        y3="0.76716"
                        z3="0.09894"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.4444"
                        y3="1.01811"
                        z3="-0.73716"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.43189"
                        y3="-0.77413"
                        z3="0.10062"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29519"
                        y3="1.70457"
                        z3="-0.13383"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.09104"
                        y3="0.76965"
                        z3="0.61645"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38709"
                        y3="-1.22851"
                        z3="-1.03535"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.18811"
                        y3="-0.73671"
                        z3="0.97083"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.89662"
                        y3="-1.56218"
                        z3="0.11372"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.40031"
                        y3="1.72541"
                        z3="0.94905"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.81981"
                        y3="-1.38745"
                        z3="1.32849"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84407"
                        y3="-1.50414"
                        z3="-0.58398"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.24185"
                        y3="0.43272"
                        z3="1.15881"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.70704"
                        y3="-0.29113"
                        z3="-0.13919"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.63464"
                        y3="0.78252"
                        z3="-2.00205"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.35501"
                        y3="1.02683"
                        z3="1.08267"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.07383"
                        y3="0.76158"
                        z3="-1.60207"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.90796"
                        y3="-0.98712"
                        z3="1.0794"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.74897"
                        y3="1.4809"
                        z3="-1.11922"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.8831"
                        y3="2.73006"
                        z3="-0.21958"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.52973"
                        y3="1.31001"
                        z3="1.40123"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.10711"
                        y3="1.20881"
                        z3="0.59951"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.97042"
                        y3="-2.15423"
                        z3="-1.4757"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.39398"
                        y3="-0.48812"
                        z3="-1.85852"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.86693"
                        y3="-0.85666"
                        z3="1.83638"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.63498"
                        y3="-1.30238"
                        z3="0.13053"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.09904"
                        y3="2.5415"
                        z3="0.67301"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.95503"
                        y3="2.02361"
                        z3="1.9212"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.32253"
                        y3="-0.80837"
                        z3="2.12852"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.01595"
                        y3="-2.40502"
                        z3="1.71986"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.82466"
                        y3="-2.24309"
                        z3="0.24519"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.36845"
                        y3="-2.00371"
                        z3="-1.42423"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.13366"
                        y3="0.72277"
                        z3="1.74946"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.69485"
                        y3="-0.28785"
                        z3="1.79758"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.73812"
                        y3="-0.66697"
                        z3="0.0153"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.77623"
                        y3="0.43996"
                        z3="-0.97062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
               </bondArray>
               <formula concise="C14H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H22O2/c15-12-8-5-9-13-14(16-13)11-7-4-2-1-3-6-10(11)12/h10-11,13-14H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,10,9,7,13,8,6,4,11,5,3,2,1/CRV:12.3,15.1/rA:38OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s4;s4;s5;s6;s8;s2s6;s7;s10s11;s9;s12;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/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-14991.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=000276377-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">000276377</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 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 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">0.000131 0.000038 0.011102 0.003259</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.053403e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1198.7505020268</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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="1.715049"
                                 y3="2.34159"
                                 z3="-0.915278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.237875"
                                 y3="-2.337587"
                                 z3="-0.82119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.962991"
                                 y3="1.029786"
                                 z3="-0.980459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.083897"
                                 y3="0.767164"
                                 z3="0.098937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.444397"
                                 y3="1.01811"
                                 z3="-0.737163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.431894"
                                 y3="-0.774126"
                                 z3="0.100621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.295185"
                                 y3="1.704573"
                                 z3="-0.133831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.091043"
                                 y3="0.769653"
                                 z3="0.616454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.387085"
                                 y3="-1.228507"
                                 z3="-1.03535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.18811"
                                 y3="-0.736708"
                                 z3="0.970827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.896618"
                                 y3="-1.562183"
                                 z3="0.113721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.400314"
                                 y3="1.725407"
                                 z3="0.949052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.819812"
                                 y3="-1.38745"
                                 z3="1.328489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.844068"
                                 y3="-1.504138"
                                 z3="-0.583984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.241851"
                                 y3="0.432716"
                                 z3="1.158808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.707044"
                                 y3="-0.291131"
                                 z3="-0.139189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.634636"
                                 y3="0.782524"
                                 z3="-2.00205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.355009"
                                 y3="1.026833"
                                 z3="1.082672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.073832"
                                 y3="0.761576"
                                 z3="-1.602071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.907963"
                                 y3="-0.98712"
                                 z3="1.079404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.748969"
                                 y3="1.480895"
                                 z3="-1.119218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.883099"
                                 y3="2.730059"
                                 z3="-0.21958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.529733"
                                 y3="1.310013"
                                 z3="1.40123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.107107"
                                 y3="1.208806"
                                 z3="0.599507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.970424"
                                 y3="-2.154229"
                                 z3="-1.475703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.393976"
                                 y3="-0.488119"
                                 z3="-1.858521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.866928"
                                 y3="-0.85666"
                                 z3="1.836379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.634982"
                                 y3="-1.302376"
                                 z3="0.130527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.099038"
                                 y3="2.541503"
                                 z3="0.673005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.955026"
                                 y3="2.023607"
                                 z3="1.9212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.322525"
                                 y3="-0.808371"
                                 z3="2.128522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.01595"
                                 y3="-2.405016"
                                 z3="1.719855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.824658"
                                 y3="-2.243093"
                                 z3="0.245193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.368445"
                                 y3="-2.003713"
                                 z3="-1.424226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.133663"
                                 y3="0.722771"
                                 z3="1.749459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.694848"
                                 y3="-0.287851"
                                 z3="1.797575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.738115"
                                 y3="-0.666969"
                                 z3="0.015297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.776229"
                                 y3="0.439961"
                                 z3="-0.970622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O2/c15-12-8-5-9-13-14(16-13)11-7-4-2-1-3-6-10(11)12/h10-11,13-14H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,10,9,7,13,8,6,4,11,5,3,2,1/CRV:12.3,15.1/rA:38OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s4;s4;s5;s6;s8;s2s6;s7;s10s11;s9;s12;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.704386 0.000000 1.513496 3.382326 0.000000 2.596855 3.497598 1.526447 0.000000 1.521602 3.566996 1.501297 2.674754 0.000000 3.917793 2.466227 2.523596 1.580088 3.490994 0.000000 3.174580 4.819535 2.504291 1.549237 3.849638 2.635183 0.000000 2.590473 3.893070 2.673276 3.216842 1.520579 3.880776 4.547087 0.000000 4.731093 2.857681 3.259717 2.639623 4.451568 1.552186 3.069876 5.174430 0.000000 3.899131 3.094763 3.446618 3.705112 2.559243 3.723317 5.223031 1.550524 5.019863 0.000000 4.119237 1.261652 2.814239 2.527348 3.126905 1.544717 3.941697 3.241250 2.578178 2.582049 0.000000 4.559783 5.733942 3.939381 2.647020 5.178302 3.292746 1.547378 5.583824 3.700012 6.106797 4.730305 0.000000 4.353298 2.421266 3.450857 3.127022 3.231678 2.637045 4.626250 2.603097 3.987128 1.556800 1.535734 5.257691 0.000000 5.973686 4.172908 4.590388 3.639195 5.861148 2.611548 3.591309 6.468131 1.550001 6.276429 3.805640 3.602371 5.042117 0.000000 5.702323 5.626981 4.755381 3.347814 6.022525 3.236060 2.660459 6.365000 3.318757 6.538141 4.711555 1.556673 5.381657 2.635708 0.000000 6.077222 5.394936 4.925625 3.782048 6.317587 3.319247 3.130484 6.921723 2.657816 6.998130 4.782598 2.637847 5.822554 1.553691 1.557291 0.000000 2.186104 3.390195 1.101183 2.220512 2.220512 2.825220 2.839828 3.590357 3.010998 4.203129 3.169033 4.336929 4.148002 4.397854 5.014034 4.844912 0.000000 2.751381 3.965282 2.150851 1.108062 2.770815 2.197065 2.159248 2.787361 3.550700 3.339019 2.816951 2.845640 2.834579 4.406546 3.646392 4.441874 3.106990 0.000000 2.194179 3.685828 2.216752 3.586741 1.100029 4.188992 4.704602 2.218606 4.917457 2.979550 3.617189 6.115838 3.844354 6.418061 6.900613 7.016302 2.471861 3.830170 0.000000 4.683936 3.168697 3.436774 2.172076 4.308037 1.109065 2.977766 4.392337 2.181745 4.105156 2.125971 3.098694 2.768224 2.604356 2.732997 3.131170 3.873837 2.377208 5.109103 0.000000 3.575165 4.857043 2.752722 2.183066 4.236090 2.882328 1.107673 5.190774 2.734749 5.801793 4.216585 2.182150 5.191808 3.224304 2.918352 2.816841 2.636036 3.079158 4.899998 3.410620 0.000000 2.717587 5.526437 2.622578 2.143160 3.777683 3.547595 1.108508 4.509540 4.073049 5.478164 4.658522 2.162630 5.162957 4.680450 3.569517 4.136268 3.045260 2.475833 4.630714 3.937689 1.766208 0.000000 2.663470 4.462402 2.864551 2.970137 2.159911 3.847915 4.140300 1.105862 5.265213 2.192664 3.546019 4.968137 2.790266 6.382653 5.842910 6.620721 3.930897 2.216099 3.101071 4.147065 4.968818 4.036208 0.000000 3.049543 4.777842 3.523323 4.243835 2.141881 4.978297 5.474334 1.107036 6.228916 2.183451 4.268678 6.537246 3.536054 7.555101 7.410959 7.991022 4.359802 3.787453 2.472775 5.495755 6.109147 5.280840 1.772318 0.000000 5.266710 2.310539 3.757833 3.435107 4.719129 2.163214 4.098346 5.424179 1.106562 5.028745 2.522426 4.793287 4.029499 2.174471 4.335010 3.570223 3.387887 4.291994 4.987373 2.809736 3.734614 5.043981 5.703404 6.434114 0.000000 4.308480 3.379827 2.937741 2.669023 4.273088 2.201281 2.791454 5.274740 1.107173 5.390966 3.207830 3.714146 4.614571 2.181629 3.656071 2.888804 2.397999 3.742278 4.646376 3.019373 2.132980 3.647436 5.408766 6.259662 1.761212 0.000000 4.736138 4.020913 4.463867 4.611348 3.487331 4.636759 6.090078 2.176030 5.999146 1.106509 3.505432 6.836135 2.174942 7.163439 7.256468 7.847786 5.279031 4.055761 3.882091 4.836281 6.762989 6.297164 2.583005 2.419440 6.004461 6.439349 0.000000 4.249510 2.779127 3.716558 4.256061 2.748642 4.101149 5.780845 2.196656 5.156150 1.107149 2.750713 6.801636 2.176509 6.521451 7.166501 7.416246 4.230457 4.134007 2.752578 4.651677 6.188327 6.065984 3.108189 2.597861 4.951302 5.468980 1.778312 0.000000 5.073267 6.696787 4.638891 3.545266 5.919373 4.293562 2.146001 6.438925 4.479089 7.096731 5.754850 1.109247 6.329409 4.244083 2.168728 3.008845 4.918358 3.793744 6.815309 4.173386 2.481862 2.396382 5.807748 7.328711 5.585503 4.300520 7.837451 7.772819 0.000000 4.649319 6.060968 4.233453 2.898347 5.237637 3.669026 2.181817 5.360744 4.431703 5.913915 4.925114 1.110079 5.122111 4.417163 2.183597 3.559885 4.861947 2.651971 6.268618 3.296883 3.095341 2.496205 4.570848 6.257813 5.473820 4.572727 6.496020 6.746619 1.770585 0.000000 4.397846 3.323623 3.629580 2.929087 3.578656 2.681705 4.276159 2.811435 4.186715 2.196771 2.192955 4.655181 1.105748 5.020187 4.828475 5.541355 4.479482 2.323330 4.410117 2.471371 5.022214 4.785274 2.544377 3.763082 4.478771 4.835127 2.561575 3.095720 5.735016 4.336522 0.000000 5.437346 2.658356 4.494250 4.135149 4.235363 3.357627 5.593611 3.528717 4.533870 2.172154 2.131417 6.095730 1.107736 5.453350 6.000997 6.377869 5.091269 3.865529 4.709736 3.312080 6.110258 6.207648 3.763899 4.322942 4.380972 5.301591 2.416010 2.522507 7.192152 5.951629 1.788050 0.000000 6.555528 4.201223 5.153663 4.073673 6.274027 2.811420 4.250531 6.649059 2.176187 6.240923 3.785343 4.052712 4.845282 1.110840 2.858093 2.176353 5.115777 4.637248 6.872598 2.438667 4.109356 5.358909 6.529203 7.751807 2.531317 3.090695 7.016509 6.528786 4.811514 4.665832 4.775404 5.062838 0.000000 6.706907 4.657608 5.306636 4.559171 6.587306 3.529926 4.440148 7.319899 2.162858 7.094364 4.555326 4.525048 5.905525 1.109303 3.553066 2.167696 4.911380 5.415982 7.012944 3.654531 3.854637 5.480576 7.331609 8.384489 2.403291 2.526691 8.018597 7.208129 5.012978 5.423001 6.004670 6.248040 1.771995 0.000000 6.627883 6.695330 5.789870 4.373420 7.038564 4.320007 3.545092 7.313158 4.371080 7.506311 5.761977 2.156485 6.330412 3.473778 1.108300 2.185633 6.067460 4.548102 7.948726 3.711851 3.806682 4.297963 6.698281 8.334801 5.355827 4.689313 8.155465 8.189872 2.353081 2.543252 5.679619 6.899396 3.573886 4.253416 0.000000 5.806955 5.150307 4.778433 3.288692 5.877267 2.870031 3.107916 5.999158 3.258917 5.957699 4.166283 2.204529 4.670259 2.678329 1.107453 2.185316 5.164138 3.397221 6.777651 2.048830 3.539891 4.056985 5.477819 7.066961 4.143833 3.885796 6.586498 6.623825 3.071363 2.430115 4.064450 5.165273 2.499942 3.711862 1.758937 0.000000 7.180580 6.261240 6.031013 4.870881 7.415805 4.308399 4.183326 7.982543 3.556485 7.983918 5.706252 3.472848 6.726810 2.155784 2.180764 1.108254 5.919221 5.472492 8.104513 3.988093 3.851680 5.143551 7.658386 9.060783 4.316308 3.837505 8.797675 8.397962 3.662437 4.314771 6.420052 7.179395 2.489646 2.394808 2.303054 2.737734 0.000000 5.811488 5.733964 4.775793 3.858022 6.251796 3.715662 2.907755 7.055986 2.914787 7.325011 5.198065 2.688989 6.319891 2.190419 2.195469 1.109307 4.542788 4.650544 6.886617 3.803435 2.283727 3.765477 6.793219 8.074863 3.854539 2.706442 8.244897 7.692484 2.752558 3.766610 6.095926 6.991559 3.095557 2.518648 2.758003 3.059740 1.767075 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H22O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.756735"
                                 y3="2.327122"
                                 z3="-0.958605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.271509"
                                 y3="-2.35046"
                                 z3="-0.832018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.001872"
                                 y3="1.016353"
                                 z3="-1.010895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.038874"
                                 y3="0.762523"
                                 z3="0.076515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.484715"
                                 y3="1.003421"
                                 z3="-0.776583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.389699"
                                 y3="-0.778067"
                                 z3="0.090071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.249831"
                                 y3="1.700725"
                                 z3="-0.154773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.139173"
                                 y3="0.762295"
                                 z3="0.574603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.352661"
                                 y3="-1.237809"
                                 z3="-1.037149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.235626"
                                 y3="-0.74198"
                                 z3="0.937895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.937411"
                                 y3="-1.568528"
                                 z3="0.100039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.348272"
                                 y3="1.730476"
                                 z3="0.934687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.868343"
                                 y3="-1.387872"
                                 z3="1.308016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.807361"
                                 y3="-1.507839"
                                 z3="-0.575158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.190895"
                                 y3="0.440723"
                                 z3="1.157749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.665358"
                                 y3="-0.290424"
                                 z3="-0.132779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.666815"
                                 y3="0.763267"
                                 z3="-2.028877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.406523"
                                 y3="1.027568"
                                 z3="1.055889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.10837"
                                 y3="0.740247"
                                 z3="-1.64368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.860161"
                                 y3="-0.983982"
                                 z3="1.073071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.710049"
                                 y3="1.471687"
                                 z3="-1.135936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.836386"
                                 y3="2.724871"
                                 z3="-0.24952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.583675"
                                 y3="1.308654"
                                 z3="1.359361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.155923"
                                 y3="1.199416"
                                 z3="0.548674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.940412"
                                 y3="-2.167075"
                                 z3="-1.474176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.363223"
                                 y3="-0.50262"
                                 z3="-1.864928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.919506"
                                 y3="-0.857745"
                                 z3="1.800026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.676302"
                                 y3="-1.313782"
                                 z3="0.098475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.047165"
                                 y3="2.546129"
                                 z3="0.657758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.896493"
                                 y3="2.033967"
                                 z3="1.902192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.377032"
                                 y3="-0.802818"
                                 z3="2.107394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.064994"
                                 y3="-2.403315"
                                 z3="1.704603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.784241"
                                 y3="-2.241581"
                                 z3="0.258541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.337792"
                                 y3="-2.011718"
                                 z3="-1.409005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.078538"
                                 y3="0.736181"
                                 z3="1.75199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.641324"
                                 y3="-0.276827"
                                 z3="1.797707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.696156"
                                 y3="-0.663336"
                                 z3="0.030375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.73828"
                                 y3="0.435534"
                                 z3="-0.96838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O2/c15-12-8-5-9-13-14(16-13)11-7-4-2-1-3-6-10(11)12/h10-11,13-14H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,10,9,7,13,8,6,4,11,5,3,2,1/CRV:12.3,15.1/rA:38OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s4;s4;s5;s6;s8;s2s6;s7;s10s11;s9;s12;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8184525 0.3948449 0.3231855</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= 9870 NPrTT= 49230 LenC2= 9310 LenP2D= 31111.</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= 204 RedAO= T EigKep= 1.41D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 202 202 202 202 202 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">-695.813091506542</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.933264858928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120173352386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.061229225632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127964366704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.167815556692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.893413668939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.049099458470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.881283901777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155228615195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106129156726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155288758088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060142892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155406704037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117945949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155412442969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005738932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155213379783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000199063186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155214234251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000854468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155214000995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000233256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155214659476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000658481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155214684093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155214686782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155214687141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155214687177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.155214687177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-696.155214687</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.925504413507e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.017961691973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.430505533908e+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=223078231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146266 IEndB=      146266 NGot=   402653184 MDV=   183882414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882414 LenY=   183840357</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=  20910 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= 402652596 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=222942978.</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= 20910 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= 8.72D-15 1.00D-09 XBig12= 1.49D+02 3.29D+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= 8.72D-15 1.00D-09 XBig12= 4.98D+01 1.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 1.10D-01 4.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 3.98D-05 4.32D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 3.18D-09 4.71D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 2.65D-13 4.05D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 2.40D-16 1.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 514 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 146.31 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">172.273 -1.755 140.800 2.856 3.405 125.856</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">247.879 -7.850 248.104 0.951 13.575 231.819</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">PT2835.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T10:10:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.76465 -18.75605 -9.98828 -9.95127 -9.94849 -9.91719 -9.91412 -9.91091 -9.91006 -9.90617 -9.89375 -9.89245 -9.89167 -9.89156 -9.89017 -9.88742 -0.95333 -0.95094 -0.75974 -0.73508 -0.71026 -0.70014 -0.66838 -0.62958 -0.62756 -0.58369 -0.57642 -0.53174 -0.52676 -0.50853 -0.48915 -0.46645 -0.45176 -0.43198 -0.42360 -0.41541 -0.40656 -0.39985 -0.38860 -0.38026 -0.37307 -0.36734 -0.35961 -0.34646 -0.34362 -0.33138 -0.32715 -0.32275 -0.31386 -0.30864 -0.30084 -0.29601 -0.29366 -0.28879 -0.28448 -0.27066 -0.26276 -0.26192 -0.25030 -0.20851 -0.19954</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.06744 0.03513 0.04189 0.06535 0.08339 0.08788 0.09101 0.09781 0.10255 0.10647 0.11147 0.11951 0.11999 0.13026 0.13135 0.13516 0.14758 0.15089 0.15363 0.15714 0.16108 0.16778 0.17859 0.18314 0.18547 0.18630 0.19070 0.19337 0.20077 0.21056 0.21274 0.21819 0.22839 0.23768 0.24432 0.25823 0.26229 0.26913 0.27328 0.28180 0.29341 0.29854 0.30556 0.31269 0.31640 0.32765 0.33021 0.33648 0.34648 0.34805 0.35572 0.36923 0.37163 0.37982 0.38924 0.39228 0.40507 0.40768 0.41518 0.42317 0.42916 0.43817 0.44620 0.45651 0.46034 0.47062 0.48796 0.50009 0.50913 0.51081 0.52407 0.53995 0.55469 0.56252 0.57602 0.58496 0.60641 0.63435 0.65763 0.66694 0.68439 0.70948 0.74212 0.77516 0.78656 0.80795 0.81622 0.82932 0.85007 0.88202 0.89428 0.90885 0.92705 0.95298 0.95416 0.97712 0.98710 0.99532 1.01390 1.02753 1.03322 1.05783 1.06890 1.09679 1.10744 1.12065 1.12646 1.13542 1.14052 1.15757 1.16328 1.17173 1.19458 1.22462 1.23855 1.26006 1.29852 1.31355 1.37415 1.38763 1.39820 1.42393 1.47040 1.53217 1.54785 1.66999 1.75186 22.38437 22.50019 22.53026 22.54247 22.56912 22.59705 22.64965 22.65303 22.66273 22.66712 22.68298 22.70248 22.70595 22.72167 41.51125 41.57159</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 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.312659 -0.197085 -0.134630 -0.074803 -0.090545 -0.157932 -0.423865 -0.438132 -0.471041 -0.383366 0.134268 -0.434741 -0.501652 -0.439922 -0.394872 -0.354829 0.244889 0.193288 0.228693 0.228602 0.201260 0.231842 0.208016 0.218329 0.253899 0.193955 0.213165 0.231092 0.203937 0.196178 0.209011 0.233521 0.197355 0.206808 0.204841 0.191316 0.193366 0.192443</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.312659 -0.197085 0.110259 0.118485 0.138148 0.070670 0.009237 -0.011787 -0.023187 0.060891 0.134268 -0.034627 -0.059120 -0.035758 0.001285 0.030980</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">-3.60624277e-01 -1.25571440e-01 1.00913479e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.72273103e+02 -1.75513888e+00 1.40799554e+02 2.85610378e+00 3.40481464e+00 1.25855800e+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">-17.7756 -6.0560 -0.0002 0.0007 0.0009 10.9397 61.1852 97.9579 101.2736</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">60.6926 97.9352 101.2463 113.1353 170.7964 186.6780 207.2277 215.8453 228.9756 252.5799 273.0810 294.1505 332.0625 348.9388 375.1424 390.5953 397.5269 450.5807 472.6290 496.4139 519.6600 539.3539 603.2810 651.4001 719.9382 732.5764 760.0391 773.6464 797.5171 809.7910 833.7482 842.6646 872.4995 879.2024 889.1107 920.9813 956.6860 962.2664 972.1212 995.6713 1010.5926 1026.9220 1030.2129 1058.0324 1068.0848 1082.9045 1100.0359 1108.2718 1126.0860 1131.8936 1135.2204 1139.0943 1173.2026 1179.7056 1200.4165 1209.7319 1224.6767 1232.8103 1239.2615 1256.7145 1266.5760 1278.8512 1289.0563 1291.0313 1307.6327 1313.3273 1325.1422 1331.0271 1336.8601 1340.8913 1347.1334 1354.5224 1359.5892 1365.6330 1377.3825 1429.2177 1454.7617 1460.6805 1462.8816 1464.7267 1466.6681 1472.6791 1477.7025 1491.7708 1498.4872 1615.2059 2953.6703 2957.3206 2967.1390 2972.9948 2976.3985 2983.3419 2986.9344 2987.2485 2992.9145 2994.8181 2999.3316 3004.0382 3014.6887 3023.2108 3030.1553 3035.4686 3041.1240 3045.2405 3049.3911 3059.7598 3060.9960 3085.2657</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.2273 4.7772 3.8817 3.5972 3.1696 2.4164 3.7153 2.8081 3.2759 2.5630 2.6444 3.1411 3.2004 2.3663 2.8388 2.7047 2.5309 1.8313 3.4565 2.2458 2.7778 2.3236 3.4017 2.8688 4.1686 1.9490 2.2185 2.1521 2.7512 2.6533 2.1089 2.2581 1.6869 2.0540 2.2603 2.6706 1.9481 2.1717 2.3660 2.0188 2.0309 1.8579 1.7294 1.6825 2.0039 1.6881 1.6508 2.0927 1.9251 2.0500 2.1027 1.8300 1.3785 1.3154 1.2955 1.2994 1.2785 1.2377 1.2951 1.2241 1.3148 1.2350 1.2054 1.3099 1.2577 1.4675 1.3687 1.3489 1.4511 1.3390 1.3812 1.4807 1.3664 1.3786 1.4463 2.8912 1.1107 1.0800 1.0891 1.0816 1.0992 1.0824 1.0879 1.0840 1.0781 8.9646 1.0621 1.0602 1.0630 1.0796 1.0627 1.0640 1.0606 1.0649 1.0612 1.0779 1.0665 1.0979 1.0937 1.0997 1.0990 1.1002 1.0995 1.1000 1.0998 1.0936 1.0941 1.0937</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0092 0.0270 0.0234 0.0271 0.0545 0.0496 0.0940 0.0771 0.1012 0.0963 0.1162 0.1601 0.2079 0.1698 0.2354 0.2431 0.2356 0.2191 0.4549 0.3261 0.4420 0.3983 0.7294 0.7172 1.2730 0.6163 0.7551 0.7589 1.0310 1.0251 0.8637 0.9447 0.7566 0.9355 1.0528 1.3346 1.0505 1.1848 1.3173 1.1792 1.2221 1.1543 1.0814 1.1097 1.3469 1.1663 1.1770 1.5145 1.4383 1.5475 1.5966 1.3990 1.1179 1.0786 1.0999 1.1204 1.1298 1.1083 1.1719 1.1390 1.2427 1.1900 1.1801 1.2863 1.2671 1.4914 1.4161 1.4080 1.5280 1.4185 1.4768 1.6006 1.4882 1.5148 1.6167 3.4796 1.3850 1.3577 1.3732 1.3672 1.3931 1.3831 1.3996 1.4213 1.4263 13.7796 5.4592 5.4629 5.5137 5.6222 5.5470 5.5793 5.5749 5.5989 5.6007 5.6961 5.6526 5.8373 5.8563 5.9220 5.9453 5.9726 5.9914 6.0103 6.0255 6.0321 6.0400 6.1337</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">1.5166 3.8890 0.8346 1.7475 3.7064 0.0446 0.4295 1.1125 2.0863 0.1967 1.8128 5.7735 2.6400 0.4567 3.2966 7.0908 2.8625 0.4913 5.3056 1.9910 3.7774 1.4627 2.4740 1.7584 2.4043 10.6460 2.2574 8.5045 20.1775 5.1961 11.3882 10.1563 1.5878 1.5852 2.7668 4.8273 5.2128 19.2597 6.2095 1.1066 3.9845 11.0315 8.0333 2.3357 9.6327 15.1545 0.1739 2.3181 9.3136 13.3865 6.4726 1.5028 3.4195 21.7242 7.3685 6.6418 2.2594 2.7910 5.9386 1.3256 1.6100 2.2360 2.3779 16.3965 0.7502 21.4037 4.6351 0.4966 0.1192 6.1230 0.1001 2.1846 0.2009 0.8999 3.7111 3.7872 11.2866 3.1235 14.3832 3.5695 18.2927 11.5885 20.6108 5.8263 30.4189 94.9761 37.2681 21.5251 28.2423 2.5285 26.6447 21.0981 16.3498 17.8935 15.3697 12.6040 43.1528 21.0237 51.0494 65.1112 63.6025 89.9926 48.6087 22.9099 6.9511 39.9035 19.4206 57.4800</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">-0.02 0.01 -0.06 -0.09 -0.18 0.20 -0.04 0.02 -0.01 0.02 0.02 0.05 -0.02 0.00 -0.09 0.01 0.03 0.01 0.01 0.03 0.14 0.04 0.02 -0.12 0.06 0.08 -0.06 0.01 0.03 -0.06 -0.03 -0.03 0.09 0.01 -0.09 0.15 0.01 0.08 0.05 0.03 0.05 -0.16 -0.04 -0.09 -0.03 0.03 0.03 -0.12 -0.10 0.03 0.01 0.08 -0.01 0.03 -0.07 -0.01 -0.12 -0.05 0.03 -0.01 0.01 0.13 0.12 0.00 0.04 0.24 0.10 0.07 -0.11 0.06 -0.02 -0.19 0.09 0.10 -0.08 0.10 0.12 -0.02 0.05 0.05 -0.09 -0.05 -0.03 -0.06 0.04 -0.02 0.26 0.02 -0.23 0.19 0.05 0.15 0.01 0.02 0.11 0.13 -0.02 -0.01 -0.21 0.08 0.12 -0.23 -0.07 -0.11 -0.06 -0.11 -0.16 -0.05 0.01 0.04 -0.21 0.09 0.10 -0.07 -0.03 0.13 0.21 -0.15 -0.22 0.09 0.03 0.09 0.05 0.00 0.01 0.01 0.03 0.14 0.04 0.02 0.00 0.01 0.00 -0.01 -0.09 0.07 0.00 0.00 0.00 -0.02 0.04 0.07 -0.04 -0.18 -0.02 -0.07 0.01 -0.06 0.06 -0.15 0.08 -0.03 -0.07 0.02 -0.05 0.08 -0.02 0.06 -0.05 -0.02 -0.05 0.01 0.04 0.20 0.02 -0.04 0.03 0.03 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <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:integer" dictRef="x:elementType" size="38">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="38">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">222.16198</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2205.06537 4570.76014 5584.22777</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99995 -0.00514 0.00884 0.00507 0.99996 0.00753 -0.00888 -0.00749 0.99993</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03928 0.01895 0.01551</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.81845 0.39484 0.32319</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">877061.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="108">87.32 140.91 145.67 162.78 245.74 268.59 298.15 310.55 329.44 363.41 392.90 423.22 477.76 502.04 539.75 561.98 571.95 648.28 680.01 714.23 747.67 776.01 867.99 937.22 1035.83 1054.01 1093.53 1113.10 1147.45 1165.11 1199.58 1212.40 1255.33 1264.97 1279.23 1325.08 1376.46 1384.48 1398.66 1432.55 1454.02 1477.51 1482.24 1522.27 1536.73 1558.06 1582.70 1594.55 1620.18 1628.54 1633.33 1638.90 1687.97 1697.33 1727.13 1740.53 1762.03 1773.74 1783.02 1808.13 1822.32 1839.98 1854.66 1857.50 1881.39 1889.58 1906.58 1915.05 1923.44 1929.24 1938.22 1948.85 1956.14 1964.84 1981.74 2056.32 2093.07 2101.59 2104.76 2107.41 2110.21 2118.85 2126.08 2146.32 2155.99 2323.92 4249.67 4254.92 4269.05 4277.47 4282.37 4292.36 4297.53 4297.98 4306.13 4308.87 4315.36 4322.14 4337.46 4349.72 4359.71 4367.36 4375.49 4381.42 4387.39 4402.31 4404.09 4439.00</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.334055</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.348904</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.349849</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.293543</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-695.821160</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-695.806310</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-695.805366</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-695.861672</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">218.941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">61.238</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">118.505</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <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">42.097</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">32.398</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">217.163</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">55.277</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">44.009</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.435</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.495</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</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">3.430</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.214</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.427</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.261</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</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">2.068</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.994</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.887</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.713</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.577</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.450</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.250</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.577</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.171</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.523</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.059</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.490</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.998</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.475</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.972</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.360</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.794</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.311</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.730</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.852</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.258</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.667</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.206</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.611</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.163</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.567</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.025</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.444</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.430623e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.634097</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">42.906594</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.123198e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.090604</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">9.418965</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">0.130155e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.114460</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.684234</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.268555e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.429033</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.803395</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9166 -0.3192 2.5650</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7425</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.2500 -112.0948 -96.1826</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6030 4.7110 -2.0026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5925 -12.2524 3.6599 -1.6030 4.7110 -2.0026</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.1435 -6.7916 -4.7771 -25.1044 -1.6058 4.7140 4.1508 -0.4044 20.9540 -2.6229</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3038.7381 -1359.0939 -577.5037 6.0937 -2.1208 -24.2377 -4.1372 0.0954 -1.3847 -769.6073 -613.6845 -321.5125 -0.7258 38.5207 -2.0726</array>
                  </list>
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                        id="a32"
                        x3="2.01595"
                        y3="-2.405016"
                        z3="1.719855"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.824658"
                        y3="-2.243093"
                        z3="0.245193"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.368445"
                        y3="-2.003713"
                        z3="-1.424226"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.133663"
                        y3="0.722771"
                        z3="1.749459"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.694848"
                        y3="-0.287851"
                        z3="1.797575"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.738115"
                        y3="-0.666969"
                        z3="0.015297"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.776229"
                        y3="0.439961"
                        z3="-0.970622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O2/c15-12-8-5-9-13-14(16-13)11-7-4-2-1-3-6-10(11)12/h10-11,13-14H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,10,9,7,13,8,6,4,11,5,3,2,1/CRV:12.3,15.1/rA:38OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s4;s4;s5;s6;s8;s2s6;s7;s10s11;s9;s12;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
