<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299752</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.78644"
                        y3="2.12581"
                        z3="-0.19014"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.90812"
                        y3="-0.02897"
                        z3="-0.45699"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.19932"
                        y3="0.82124"
                        z3="-0.49117"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.14949"
                        y3="-1.07897"
                        z3="0.65164"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.33244"
                        y3="-0.1054"
                        z3="-0.01622"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.67344"
                        y3="-1.2862"
                        z3="0.72542"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6638"
                        y3="0.83538"
                        z3="-0.21778"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.36584"
                        y3="0.0330"
                        z3="-0.35801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.85664"
                        y3="0.91539"
                        z3="-0.22519"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.18244"
                        y3="0.22215"
                        z3="-0.11642"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4014"
                        y3="-1.06726"
                        z3="-0.62001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.23537"
                        y3="0.91441"
                        z3="0.5027"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.65991"
                        y3="-1.66207"
                        z3="-0.49572"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.49101"
                        y3="0.31561"
                        z3="0.6317"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.70331"
                        y3="-0.97344"
                        z3="0.13295"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.80408"
                        y3="-0.55661"
                        z3="-1.43401"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.1128"
                        y3="1.69527"
                        z3="0.17796"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.39185"
                        y3="1.22013"
                        z3="-1.49879"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.62216"
                        y3="-2.02018"
                        z3="0.43603"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.76415"
                        y3="-0.71848"
                        z3="1.62118"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.03522"
                        y3="0.43458"
                        z3="0.63897"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.92476"
                        y3="-0.46861"
                        z3="-0.87311"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.96155"
                        y3="-2.24434"
                        z3="0.26134"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.01268"
                        y3="-1.3356"
                        z3="1.77303"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.70368"
                        y3="1.30907"
                        z3="0.78344"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.64916"
                        y3="1.6848"
                        z3="-0.93297"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.34132"
                        y3="-0.47983"
                        z3="-1.34199"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.33338"
                        y3="-0.77387"
                        z3="0.40259"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.59932"
                        y3="-1.6116"
                        z3="-1.11704"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.06206"
                        y3="1.92808"
                        z3="0.87527"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.8289"
                        y3="-2.66273"
                        z3="-0.88986"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.30348"
                        y3="0.85507"
                        z3="1.11613"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.68247"
                        y3="-1.44122"
                        z3="0.23105"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C14H18O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</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/C14H18O/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,5,6,3,4,11,12,7,8,2,10,9,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,13.3,14.3,15.1/rA:33O1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s1s8;s9;s10;s10;s11;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/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-32161.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=000299752.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">000299752</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 3 4 7 16 5 17 18 6 19 20 6 21 22 23 24 8 25 26 9 27 28 10 11 12 13 29 14 30 15 31 15 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.213 1.5464 1.5459 1.5338 1.1153 1.5389 1.1041 1.1007 1.5397 1.1002 1.1038 1.5423 1.1022 1.1032 1.1029 1.1023 1.5324 1.1083 1.1105 1.5135 1.1099 1.1093 1.5001 1.4015 1.404 1.3975 1.0893 1.3971 1.0938 1.3993 1.0887 1.3984 1.0889 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 3 4 4 7 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 6 6 21 4 4 4 5 5 23 2 2 2 8 8 25 7 7 7 9 9 27 1 1 8 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 7 16 7 16 16 5 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 5 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 8 10 10 11 12 12 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">105.0058 111.7773 108.5814 113.427 108.752 109.1204 106.0776 110.8793 111.4413 110.3233 111.8368 106.3556 106.279 111.4497 110.7055 111.6323 110.3269 106.5103 107.1457 110.9757 110.724 111.2047 110.5397 106.3012 107.267 110.8122 110.8661 110.5586 111.0896 106.2948 112.1974 110.6428 109.9558 109.6899 109.2936 104.794 111.768 109.9859 110.0535 109.229 109.8917 105.7324 122.5185 120.6794 116.7963 122.4944 117.8363 119.6649 120.0211 120.5747 119.4026 120.226 119.2304 120.5422 120.1306 119.9201 119.9492 119.9084 119.9545 120.1364 120.0444 119.9505 120.0048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">4 4 4 7 7 7 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 7 7 27 27 28 28 1 1 8 8 9 9 12 12 9 9 11 11 10 10 29 29 10 10 30 30 11 11 31 31 12 12 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 8 25 26 8 25 26 8 25 26 6 21 22 6 21 22 6 21 22 5 23 24 5 23 24 5 23 24 4 23 24 4 23 24 4 23 24 9 27 28 9 27 28 9 27 28 1 10 1 10 1 10 11 12 11 12 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">28.3262 -91.4621 150.2693 151.7167 31.9284 -86.3402 -87.8568 152.3548 34.0862 -27.2934 -149.1206 92.5248 -149.6206 88.5522 -29.8024 88.7721 -33.0551 -151.4097 172.7666 -64.3735 50.909 -68.7456 54.1143 169.3968 52.6555 175.5154 -69.2021 -18.6423 -140.2207 101.9749 101.5085 -20.0699 -137.8743 -140.3325 98.0891 -19.7153 15.9487 -104.8191 137.3979 137.6595 16.8917 -100.8913 -104.1156 135.1167 17.3336 1.6737 122.6018 -119.635 123.1081 -115.9638 1.7994 -119.0605 1.8676 119.6308 -175.6356 -54.1295 61.9679 60.9683 -177.5257 -61.4283 -53.4008 68.1053 -175.7974 8.9533 -170.1697 -112.9889 67.8881 131.4424 -47.6806 156.1469 -23.0845 -24.713 156.0557 -179.7077 -0.183 -0.49 179.0347 -179.9485 0.4714 0.7976 -178.7825 -0.0929 179.8376 -179.6232 0.3073 -0.5198 179.7619 179.0548 -0.6636 0.3737 -179.8072 -179.5568 0.2624 -0.0669 -179.886 179.6509 -0.1682</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7087 LenP2D= 23352.</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= 186 RedAO= T EigKep= 9.47D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 15 out of a maximum of 198</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="93">0.00002 0.00064 0.00104 0.00314 0.00340 0.00649 0.01571 0.01743 0.01914 0.02016 0.02078 0.02101 0.02106 0.02107 0.02109 0.02117 0.02148 0.02907 0.03429 0.03640 0.03850 0.03968 0.04381 0.04414 0.04677 0.04936 0.05066 0.05222 0.05408 0.05507 0.05643 0.06423 0.06944 0.07077 0.07193 0.07325 0.08403 0.08609 0.09444 0.09502 0.11318 0.11824 0.12944 0.13174 0.15844 0.15994 0.15999 0.16004 0.16025 0.18625 0.20431 0.21425 0.21788 0.22004 0.22028 0.22556 0.23762 0.25182 0.25430 0.26163 0.26413 0.27057 0.28471 0.28891 0.29542 0.29870 0.31257 0.32118 0.32501 0.32543 0.32610 0.32731 0.33203 0.33235 0.33341 0.33387 0.33464 0.33573 0.33646 0.33776 0.34290 0.34395 0.34876 0.34948 0.34996 0.35242 0.41623 0.41802 0.45285 0.45668 0.45867 0.47500 0.74197</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.65578012D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00175503 0.00000311 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00011140 0.00011137 0.00011137</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="194">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="194">2.39379 2.93193 2.93682 2.91504 2.10298 2.93800 2.09536 2.08881 2.94486 2.08928 2.09634 2.96681 2.08757 2.08982 2.08966 2.08810 2.91056 2.09375 2.09143 2.89457 2.09939 2.09609 2.84778 2.68599 2.68682 2.66745 2.06923 2.66172 2.06970 2.67302 2.07032 2.67654 2.07020 2.07085 1.78222 1.98137 1.89087 2.01034 1.89187 1.90076 1.83057 1.89869 1.96764 1.92698 1.96787 1.87183 1.83390 1.97710 1.89571 1.95758 1.92645 1.87287 1.84360 1.95122 1.92449 1.95647 1.92387 1.86522 1.84766 1.92873 1.94468 1.92572 1.95530 1.86297 1.97580 1.91101 1.92058 1.90678 1.89976 1.84531 1.98187 1.92239 1.92653 1.89227 1.89299 1.84213 2.11183 2.09888 2.07248 2.13950 2.06616 2.07753 2.10123 2.10045 2.08150 2.10451 2.05827 2.12040 2.09614 2.09359 2.09346 2.09439 2.09476 2.09404 2.09257 2.09455 2.09606 0.69044 -1.37137 2.83792 2.86542 0.80362 -1.27028 -1.30411 2.91727 0.84337 -0.66615 -2.80876 1.39535 -2.82174 1.31883 -0.76024 1.32767 -0.81494 -2.89401 3.12869 -1.02241 0.99867 -1.10840 1.02368 3.04476 1.02060 -3.13051 -1.10943 -0.45271 -2.58516 1.62565 1.58981 -0.54263 -2.61501 -2.60004 1.55070 -0.52168 0.39174 -1.69346 2.52157 2.54687 0.46167 -1.60647 -1.64887 2.54912 0.48097 0.03677 2.12395 -2.08626 2.16584 -2.03016 0.04281 -2.04201 0.04517 2.11815 -3.07397 -0.94805 1.07928 1.07477 -3.08250 -1.05516 -0.93236 1.19356 -3.06229 0.01182 -3.12966 -2.13079 1.01092 2.16026 -0.98122 3.13805 -0.00269 -0.00366 3.13879 -3.14084 0.00046 -0.00011 3.14119 3.14120 -0.00003 0.00043 -3.14080 -0.00031 -3.14142 3.14158 0.00046 -0.00034 3.14142 3.14087 -0.00055 0.00040 -3.14110 3.14152 0.00001 -0.00008 3.14143 3.14135 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="194">-0.00002 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 0.00003 0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00004 0.00006 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00004 0.00002 0.00001 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00007 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="194">-0.00001 -0.00025 0.00013 -0.00005 0.00000 -0.00024 0.00004 0.00000 0.00027 -0.00003 0.00003 0.00009 0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00004 -0.00009 -0.00034 0.00012 0.00010 -0.00002 0.00008 0.00000 -0.00008 -0.00013 0.00016 0.00085 -0.00039 -0.00014 -0.00021 -0.00012 0.00003 0.00049 -0.00013 -0.00036 -0.00007 -0.00009 0.00016 0.00091 -0.00002 -0.00049 -0.00005 -0.00048 0.00014 0.00002 -0.00004 0.00000 -0.00004 0.00002 0.00005 0.00002 0.00007 -0.00021 0.00002 0.00009 0.00002 -0.00006 -0.00004 0.00010 0.00009 -0.00005 -0.00004 0.00002 0.00003 -0.00005 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00152 0.00158 0.00133 0.00125 0.00131 0.00107 0.00129 0.00135 0.00111 0.00144 0.00136 0.00167 0.00150 0.00141 0.00172 0.00151 0.00142 0.00173 0.00018 0.00011 0.00015 0.00025 0.00018 0.00022 0.00025 0.00018 0.00022 -0.00378 -0.00394 -0.00383 -0.00374 -0.00390 -0.00379 -0.00368 -0.00384 -0.00374 -0.00383 -0.00427 -0.00414 -0.00388 -0.00431 -0.00418 -0.00407 -0.00451 -0.00438 0.00462 0.00508 0.00493 0.00474 0.00520 0.00505 0.00484 0.00530 0.00515 -0.00026 -0.00016 -0.00022 -0.00018 -0.00009 -0.00015 -0.00023 -0.00014 -0.00020 -0.00067 -0.00057 -0.00078 -0.00068 -0.00086 -0.00076 0.00069 0.00055 0.00059 0.00045 -0.00020 -0.00026 -0.00006 -0.00012 0.00014 0.00007 0.00001 -0.00007 0.00005 0.00008 0.00011 0.00014 0.00006 0.00008 0.00013 0.00016 0.00001 0.00000 -0.00002 -0.00002 -0.00006 -0.00006 -0.00009 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="194">0.00002 0.00008 -0.00007 0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00010 0.00002 -0.00005 -0.00007 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 0.00001 -0.00003 0.00008 -0.00007 -0.00005 0.00008 -0.00008 -0.00007 0.00002 0.00004 0.00002 0.00013 0.00000 -0.00004 -0.00004 -0.00002 -0.00003 0.00006 0.00023 -0.00015 -0.00003 -0.00017 0.00005 0.00000 0.00017 -0.00009 0.00002 -0.00008 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00003 -0.00008 0.00024 -0.00006 -0.00006 -0.00001 0.00005 0.00003 -0.00008 -0.00008 0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00034 -0.00036 -0.00028 -0.00020 -0.00022 -0.00014 -0.00028 -0.00030 -0.00022 0.00042 0.00038 0.00044 0.00032 0.00028 0.00034 0.00039 0.00035 0.00041 -0.00021 -0.00017 -0.00018 -0.00006 -0.00001 -0.00003 -0.00013 -0.00009 -0.00010 0.00012 -0.00002 -0.00012 0.00008 -0.00006 -0.00016 0.00014 0.00000 -0.00010 -0.00033 -0.00045 -0.00047 -0.00027 -0.00038 -0.00041 -0.00034 -0.00046 -0.00049 0.00014 0.00036 0.00029 0.00045 0.00066 0.00060 0.00038 0.00059 0.00053 0.00017 0.00002 0.00009 0.00012 -0.00003 0.00005 0.00017 0.00002 0.00009 0.00110 0.00092 0.00126 0.00109 0.00134 0.00116 -0.00062 -0.00050 -0.00044 -0.00032 0.00018 0.00027 0.00006 0.00015 -0.00013 -0.00005 -0.00001 0.00006 -0.00004 -0.00007 -0.00013 -0.00016 -0.00005 -0.00009 -0.00013 -0.00017 -0.00002 -0.00001 0.00001 0.00002 0.00006 0.00005 0.00011 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="194">0.00001 -0.00007 0.00012 -0.00001 0.00000 -0.00026 0.00002 0.00001 0.00030 -0.00001 -0.00002 -0.00008 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 0.00009 -0.00012 -0.00014 0.00005 0.00000 -0.00035 0.00010 0.00006 0.00001 0.00008 0.00010 0.00043 -0.00021 -0.00004 -0.00004 -0.00004 -0.00009 -0.00015 0.00031 -0.00032 0.00013 -0.00009 0.00009 0.00015 0.00036 -0.00034 0.00017 -0.00033 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00104 0.00117 0.00094 0.00100 0.00113 0.00090 0.00098 0.00111 0.00088 0.00197 0.00185 0.00213 0.00185 0.00174 0.00201 0.00191 0.00179 0.00207 0.00003 -0.00001 0.00002 0.00015 0.00012 0.00014 0.00012 0.00009 0.00012 -0.00362 -0.00387 -0.00398 -0.00369 -0.00394 -0.00405 -0.00351 -0.00376 -0.00386 -0.00419 -0.00467 -0.00470 -0.00419 -0.00467 -0.00470 -0.00436 -0.00485 -0.00487 0.00477 0.00538 0.00529 0.00514 0.00574 0.00565 0.00528 0.00589 0.00580 -0.00009 -0.00015 -0.00013 -0.00006 -0.00012 -0.00011 -0.00007 -0.00012 -0.00011 0.00043 0.00036 0.00048 0.00041 0.00048 0.00040 0.00007 0.00006 0.00015 0.00013 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="194">2.39380 2.93186 2.93694 2.91502 2.10298 2.93774 2.09538 2.08881 2.94516 2.08927 2.09632 2.96672 2.08757 2.08986 2.08963 2.08810 2.91057 2.09374 2.09143 2.89458 2.09939 2.09609 2.84779 2.68599 2.68683 2.66746 2.06923 2.66172 2.06970 2.67301 2.07032 2.67654 2.07020 2.07085 1.78233 1.98146 1.89075 2.01020 1.89192 1.90076 1.83021 1.89879 1.96771 1.92698 1.96796 1.87193 1.83432 1.97688 1.89567 1.95754 1.92641 1.87277 1.84345 1.95153 1.92418 1.95660 1.92378 1.86532 1.84781 1.92909 1.94435 1.92589 1.95496 1.86297 1.97579 1.91101 1.92060 1.90675 1.89975 1.84532 1.98186 1.92238 1.92656 1.89224 1.89301 1.84214 2.11182 2.09887 2.07250 2.13951 2.06615 2.07753 2.10123 2.10046 2.08149 2.10451 2.05826 2.12041 2.09614 2.09359 2.09346 2.09439 2.09476 2.09404 2.09257 2.09455 2.09607 0.69148 -1.37019 2.83887 2.86643 0.80475 -1.26938 -1.30313 2.91838 0.84425 -0.66418 -2.80691 1.39748 -2.81989 1.32057 -0.75822 1.32958 -0.81315 -2.89195 3.12872 -1.02242 0.99869 -1.10825 1.02380 3.04490 1.02072 -3.13042 -1.10931 -0.45633 -2.58902 1.62168 1.58612 -0.54657 -2.61906 -2.60355 1.54694 -0.52554 0.38755 -1.69814 2.51688 2.54268 0.45700 -1.61117 -1.65324 2.54427 0.47610 0.04154 2.12933 -2.08097 2.17098 -2.02442 0.04846 -2.03672 0.05106 2.12395 -3.07406 -0.94820 1.07915 1.07470 -3.08262 -1.05527 -0.93242 1.19344 -3.06240 0.01225 -3.12931 -2.13031 1.01133 2.16074 -0.98081 3.13812 -0.00263 -0.00351 3.13892 -3.14086 0.00047 -0.00011 3.14122 3.14121 -0.00002 0.00043 -3.14080 -0.00030 -3.14142 3.14155 0.00044 -0.00034 3.14141 3.14088 -0.00057 0.00040 -3.14110 3.14151 0.00001 -0.00008 3.14142 3.14136 -0.00032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000084 0.000020 0.009815 0.001755</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.040960e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 3 4 7 16 5 17 18 6 19 20 6 21 22 23 24 8 25 26 9 27 28 10 11 12 13 29 14 30 15 31 15 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2667 1.5515 1.5541 1.5426 1.1129 1.5547 1.1088 1.1053 1.5584 1.1056 1.1093 1.57 1.1047 1.1059 1.1058 1.105 1.5402 1.108 1.1067 1.5317 1.1109 1.1092 1.507 1.4214 1.4218 1.4116 1.095 1.4085 1.0952 1.4145 1.0956 1.4164 1.0955 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 3 4 4 7 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 6 6 21 4 4 4 5 5 23 2 2 2 8 8 25 7 7 7 9 9 27 1 1 8 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 7 16 7 16 16 5 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 5 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 8 10 10 11 12 12 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">102.1135 113.5243 108.3391 115.1837 108.396 108.9057 104.8837 108.787 112.7375 110.4078 112.7508 107.2479 105.0745 113.2793 108.616 112.1612 110.3775 107.3074 105.6303 111.7965 110.2653 112.0972 110.2296 106.8694 105.8633 110.5082 111.4222 110.3357 112.0302 106.7402 113.2048 109.4929 110.0409 109.2503 108.8482 105.7284 113.5529 110.145 110.3821 108.419 108.4602 105.5462 120.9988 120.257 118.7442 122.5841 118.3821 119.0338 120.3917 120.3471 119.2612 120.5797 117.9302 121.4902 120.0998 119.954 119.9462 119.9996 120.0206 119.9798 119.8955 120.0089 120.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">4 4 4 7 7 7 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 7 7 27 27 28 28 1 1 8 8 9 9 12 12 9 9 11 11 10 10 29 29 10 10 30 30 11 11 31 31 12 12 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 8 25 26 8 25 26 8 25 26 6 21 22 6 21 22 6 21 22 5 23 24 5 23 24 5 23 24 4 23 24 4 23 24 4 23 24 9 27 28 9 27 28 9 27 28 1 10 1 10 1 10 11 12 11 12 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">39.5594 -78.5735 162.601 164.1767 46.0438 -72.7817 -74.7199 167.1472 48.3218 -38.1675 -160.9302 79.9479 -161.6737 75.5636 -43.5583 76.0698 -46.6929 -165.8148 179.2609 -58.5798 57.2194 -63.5066 58.6527 174.4519 58.4758 -179.3648 -63.5656 -25.9385 -148.1186 93.1431 91.0897 -31.0905 -149.8288 -148.9715 88.8483 -29.89 22.4448 -97.0283 144.4755 145.9251 26.4519 -92.0442 -94.4733 146.0535 27.5574 2.1067 121.6932 -119.5338 124.0936 -116.3199 2.4531 -116.9985 2.5881 121.361 -176.1257 -54.3195 61.8383 61.5797 -176.6141 -60.4563 -53.4201 68.3861 -175.4561 0.677 -179.3166 -122.0851 57.9214 123.774 -56.2195 179.7968 -0.1541 -0.2096 179.8395 -179.9566 0.0262 -0.006 179.9768 179.9775 -0.0017 0.0248 -179.9544 -0.0178 -179.9904 179.9991 0.0266 -0.0196 179.9899 179.9588 -0.0316 0.0232 -179.9719 179.9957 0.0006 -0.0045 179.9906 179.9859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.786436"
                                 y3="2.125814"
                                 z3="-0.190138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.90812"
                                 y3="-0.028973"
                                 z3="-0.456987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.199325"
                                 y3="0.821235"
                                 z3="-0.491165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.149494"
                                 y3="-1.078973"
                                 z3="0.651636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.332442"
                                 y3="-0.105395"
                                 z3="-0.016218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.673438"
                                 y3="-1.286201"
                                 z3="0.725418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.663804"
                                 y3="0.835382"
                                 z3="-0.217778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.365841"
                                 y3="0.032999"
                                 z3="-0.358011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.856642"
                                 y3="0.915385"
                                 z3="-0.225192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.182443"
                                 y3="0.222149"
                                 z3="-0.11642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.401399"
                                 y3="-1.067256"
                                 z3="-0.620011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.235375"
                                 y3="0.91441"
                                 z3="0.502703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.659911"
                                 y3="-1.662073"
                                 z3="-0.495715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.491011"
                                 y3="0.31561"
                                 z3="0.631699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.703312"
                                 y3="-0.973443"
                                 z3="0.132948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.804082"
                                 y3="-0.556609"
                                 z3="-1.434009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.112803"
                                 y3="1.695267"
                                 z3="0.177955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.391854"
                                 y3="1.220132"
                                 z3="-1.498786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.622157"
                                 y3="-2.020176"
                                 z3="0.436032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.764152"
                                 y3="-0.71848"
                                 z3="1.621183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.03522"
                                 y3="0.434579"
                                 z3="0.638969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.924757"
                                 y3="-0.468609"
                                 z3="-0.873105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.96155"
                                 y3="-2.24434"
                                 z3="0.261336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.012684"
                                 y3="-1.335601"
                                 z3="1.773026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.703677"
                                 y3="1.309071"
                                 z3="0.783435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.649163"
                                 y3="1.684799"
                                 z3="-0.932965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.341324"
                                 y3="-0.479828"
                                 z3="-1.341986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.333376"
                                 y3="-0.773873"
                                 z3="0.402594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.599324"
                                 y3="-1.611604"
                                 z3="-1.117036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.062063"
                                 y3="1.928077"
                                 z3="0.875274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.828903"
                                 y3="-2.662728"
                                 z3="-0.889858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.303477"
                                 y3="0.855073"
                                 z3="1.116126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.682466"
                                 y3="-1.441218"
                                 z3="0.231046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,5,6,3,4,11,12,7,8,2,10,9,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,13.3,14.3,15.1/rA:33O1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s1s8;s9;s10;s10;s11;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.285331 0.000000 5.162398 1.546361 0.000000 5.144977 1.545900 2.453351 0.000000 6.515306 2.465249 1.538887 2.481762 0.000000 6.503100 2.468816 2.479142 1.539738 1.542275 0.000000 2.769414 1.533836 2.550256 2.574473 3.792703 3.801135 0.000000 2.394953 2.544960 3.915948 3.163004 4.980271 4.633519 1.532381 0.000000 1.212970 3.888312 5.063833 4.560199 6.276179 6.027638 2.521726 1.513509 0.000000 2.361824 5.108119 6.420771 5.541875 7.522687 7.070143 3.896145 2.566690 1.500052 0.000000 3.603969 5.412541 6.866772 5.694702 7.816779 7.204959 4.506406 2.989452 2.544213 1.401467 0.000000 2.818658 6.289158 7.501414 6.690464 8.643886 8.212284 4.952504 3.806110 2.487610 1.403996 2.425490 0.000000 4.764276 6.768127 8.242235 6.929965 9.138686 8.430727 5.886975 4.370230 3.817694 2.424267 1.397537 2.795592 0.000000 4.204299 7.486729 8.777153 7.766761 9.853795 9.303854 6.234863 4.964716 3.781882 2.428560 2.800995 1.397077 2.423431 0.000000 5.005167 7.692460 9.103150 7.870625 10.074330 9.400653 6.628350 5.191366 4.300326 2.801144 2.423747 2.419824 1.399326 1.398385 0.000000 4.651282 1.115256 2.175801 2.177634 2.933655 2.947867 2.171886 2.729547 4.126609 5.216123 5.293429 6.510744 6.624625 7.631926 7.680499 0.000000 4.931877 2.197138 1.104147 2.974684 2.183485 3.082723 2.625567 4.134020 5.046397 6.472006 7.120612 7.396683 8.493565 8.725535 9.211293 3.063025 0.000000 5.417334 2.201607 1.100675 3.384325 2.199940 3.362749 3.038301 4.349647 5.409401 6.791781 7.221681 7.891391 8.610701 9.179456 9.497177 2.383700 1.764960 0.000000 5.403687 2.200942 3.379463 1.100197 3.349113 2.197776 3.082226 3.152300 4.599650 5.330798 5.221053 6.551864 6.360878 7.489415 7.406079 2.381634 4.011626 4.168326 0.000000 4.896689 2.194297 2.982022 1.103841 3.106939 2.184050 2.647080 3.199035 4.380498 5.326617 5.641588 6.317567 6.829364 7.394986 7.618587 3.059738 3.118965 4.017690 1.766114 0.000000 7.076912 3.345856 2.190255 3.258591 1.102152 2.196135 4.472576 5.770363 6.962450 8.255042 8.661240 9.284004 9.983938 10.526906 10.842262 3.964838 2.344687 2.808512 4.209038 3.604743 0.000000 7.227557 3.076773 2.187851 3.224820 1.103185 2.188500 4.503950 5.605219 6.951446 8.171683 8.351485 9.365554 9.666056 10.553088 10.687509 3.171903 3.011688 2.364977 3.876644 4.034022 1.764743 0.000000 7.234737 3.104902 3.247306 2.189512 2.188534 1.102910 4.537551 5.166276 6.638669 7.567226 7.508350 8.787806 8.674200 9.800073 9.748909 3.221381 4.030859 3.927486 2.356592 3.000998 2.910667 2.316883 0.000000 7.033150 3.333080 3.231107 2.189715 2.194777 1.102275 4.459985 5.292215 6.596120 7.600424 7.795336 8.643307 8.970378 9.713359 9.860101 3.971124 3.541214 4.197851 2.823263 2.336620 2.337777 2.930113 1.764548 0.000000 2.795635 2.186251 2.844442 2.794729 3.975939 3.944399 1.108331 2.172801 2.779847 4.134376 4.946538 4.962741 6.263545 6.275679 6.832460 3.099792 2.513890 3.527427 3.471049 2.436676 4.421297 4.870502 4.849026 4.350070 0.000000 2.584266 2.179115 2.728416 3.521419 4.196637 4.552287 1.110503 2.169316 2.715143 4.181781 4.907015 5.149112 6.291185 6.482637 6.968239 2.570757 2.702550 2.838736 4.067888 3.680030 4.824057 4.787635 5.276021 5.268631 1.757889 0.000000 3.063979 2.752260 4.159427 3.495615 5.177752 4.867403 2.177745 1.109865 2.151504 2.892090 2.896351 4.259055 4.257201 5.280115 5.278962 2.465672 4.611433 4.395594 3.276617 3.835026 6.097604 5.603097 5.199099 5.679547 3.094120 2.561904 0.000000 3.164411 2.814793 4.276533 2.843524 5.060922 4.382104 2.178211 1.109331 2.159595 2.755137 2.934415 3.949216 4.188341 4.951179 5.047847 3.086212 4.520087 4.905359 2.606321 2.719687 5.833288 5.743182 4.858212 4.908110 2.522186 3.091938 1.769205 0.000000 3.935508 4.822596 6.319395 5.095407 7.178429 6.545843 4.176651 2.672585 2.780762 2.168850 1.089345 3.417743 2.152813 3.890255 3.406531 4.539105 6.726128 6.637671 4.516620 5.228330 8.096708 7.614311 6.733894 7.221308 4.801244 4.631719 2.257794 2.597383 0.000000 2.520453 6.422464 7.471279 6.904767 8.683172 8.378068 4.972179 4.106439 2.664667 2.160412 3.412385 1.093786 3.889243 2.168241 3.415196 6.776290 7.212431 7.854822 6.934839 6.442470 9.222089 9.463819 9.064455 8.755518 4.806650 5.052184 4.722001 4.364970 4.317204 0.000000 5.716323 7.246483 8.760673 7.320007 9.551620 8.763204 6.546625 5.014547 4.698831 3.410506 2.157804 3.884253 1.088677 3.409402 2.159724 6.980568 9.121570 9.111983 6.617177 7.318046 10.451390 9.997416 8.875379 9.328766 7.013169 6.993715 4.728664 4.750029 2.475378 4.977874 0.000000 4.870808 8.407529 9.637830 8.683836 10.739063 10.211589 7.093849 5.915239 4.645117 3.414764 3.889933 2.157975 3.411065 1.088940 2.161089 8.615599 9.500127 10.048407 8.458443 8.235156 11.356520 11.479652 10.756756 10.566634 7.029723 7.295644 6.299846 5.910728 4.979182 2.496655 4.309671 0.000000 6.072250 8.733040 10.163173 8.849386 11.098367 10.368856 7.704027 6.253185 5.389834 3.890718 3.410212 3.407497 2.160483 2.160216 1.089578 8.693471 10.285312 10.562529 8.327303 8.590704 11.873887 11.700117 10.674315 10.806252 7.900907 8.054793 6.299583 6.055174 4.303302 4.316676 2.486807 2.489970 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7074324 0.2163135 0.2002483</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.91325 -9.91137 -9.90982 -9.89858 -9.89049 -9.88389 -9.88017 -9.87994 -9.87893 -9.87732 -0.97769 -0.79371 -0.75638 -0.71550 -0.69368 -0.68778 -0.64080 -0.63397 -0.58370 -0.55977 -0.54413 -0.50096 -0.49580 -0.48908 -0.45940 -0.42903 -0.42824 -0.41810 -0.40970 -0.40217 -0.39170 -0.38430 -0.37050 -0.36206 -0.35972 -0.34649 -0.32915 -0.32458 -0.31750 -0.30901 -0.30065 -0.29191 -0.28582 -0.27193 -0.26788 -0.26505 -0.26089 -0.23878 -0.23634 -0.20024</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8251 -5.9980 -1.8270 3.5028 -2.5346 4.2713</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-111.5072 -14.5194 6.8062 -22.9430 -4.0706 18.3760 -4.7622 5.5033 0.8968 -8.3880</array>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="1.757537"
                                 y3="1.368554"
                                 z3="0.900846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.603007"
                                 y3="1.737476"
                                 z3="-0.818826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.308122"
                                 y3="-0.453051"
                                 z3="-1.142796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.386556"
                                 y3="-0.725772"
                                 z3="0.602068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.472333"
                                 y3="-1.808517"
                                 z3="-0.348092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.280225"
                                 y3="2.079171"
                                 z3="0.321517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.730141"
                                 y3="-2.866918"
                                 z3="-0.382138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.573285"
                                 y3="1.013597"
                                 z3="0.289105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.78741"
                                 y3="-1.465504"
                                 z3="-0.064209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,5,6,3,4,11,12,7,8,2,10,9,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,13.3,14.3,15.1/rA:33O1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s1s8;s9;s10;s10;s11;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.351603 0.000000 5.262000 1.551511 0.000000 5.205473 1.554096 2.415444 0.000000 6.649865 2.462420 1.554722 2.496147 0.000000 6.621982 2.470502 2.489423 1.558351 1.569966 0.000000 2.818559 1.542572 2.587903 2.614375 3.864533 3.878550 0.000000 2.439153 2.573719 3.964924 3.178973 5.017797 4.647108 1.540203 0.000000 1.266739 3.946159 5.156431 4.615358 6.376550 6.105831 2.569807 1.531742 0.000000 2.408189 5.186448 6.524938 5.647841 7.630637 7.168486 3.964572 2.614833 1.506979 0.000000 3.704691 5.449902 6.932684 5.658356 7.816234 7.128380 4.542904 3.012565 2.568721 1.421367 0.000000 2.825469 6.435572 7.671301 6.964587 8.876106 8.494305 5.084932 3.905311 2.515853 1.421805 2.450185 0.000000 4.866311 6.835766 8.332753 6.961752 9.170613 8.405894 5.953717 4.424073 3.856440 2.458216 1.411556 2.825639 0.000000 4.233854 7.642946 8.954546 8.057715 10.087163 9.589775 6.375062 5.072846 3.820105 2.458273 2.828357 1.408524 2.450308 0.000000 5.080254 7.817755 9.248708 8.059114 10.221116 9.553382 6.743910 5.284270 4.346309 2.840021 2.448665 2.446423 1.414499 1.416365 0.000000 4.754106 1.112850 2.175348 2.178356 2.798490 2.820110 2.174946 2.802504 4.209835 5.302805 5.405088 6.596014 6.739782 7.726026 7.790581 0.000000 5.115653 2.178241 1.108817 2.787980 2.202017 3.002633 2.722755 4.192461 5.195493 6.624185 7.177660 7.667459 8.582514 8.993919 9.401683 3.079276 0.000000 5.414187 2.225912 1.105349 3.408352 2.228932 3.427989 2.986167 4.384756 5.440055 6.838479 7.335373 7.910226 8.731800 9.217866 9.584982 2.479253 1.782719 0.000000 5.342595 2.235101 3.407564 1.105598 3.416500 2.224998 3.046663 3.061540 4.518346 5.293569 5.045288 6.671360 6.257613 7.628118 7.452879 2.482218 3.856762 4.302468 0.000000 5.032594 2.178654 2.799923 1.109336 3.040031 2.205219 2.739375 3.338064 4.568319 5.624744 5.765131 6.846112 7.055870 7.961722 8.055511 3.078618 2.722631 3.861597 1.784020 0.000000 7.340092 3.390906 2.216520 3.290907 1.104694 2.233827 4.646266 5.896539 7.182123 8.485869 8.740395 9.684292 10.103316 10.927981 11.119272 3.864899 2.415826 2.787936 4.267486 3.554868 0.000000 7.225194 2.992229 2.197999 3.223736 1.105886 2.210990 4.447482 5.518389 6.906505 8.115934 8.229307 9.384751 9.557702 10.566942 10.647148 2.918872 3.069731 2.424041 3.955253 3.973691 1.775491 0.000000 7.224781 3.037619 3.252665 2.204245 2.212290 1.105802 4.501805 5.053369 6.572742 7.504371 7.282667 8.884545 8.488396 9.895378 9.722265 2.992147 3.965646 4.016678 2.409366 3.062595 2.946173 2.337120 0.000000 7.268699 3.379492 3.252503 2.215233 2.233197 1.104973 4.635819 5.385666 6.783033 7.817432 7.766114 9.115514 9.006972 10.191571 10.145797 3.879415 3.466717 4.247354 2.800209 2.399355 2.400400 2.972229 1.774161 0.000000 2.793868 2.178930 2.823866 2.857242 4.099855 4.107708 1.107963 2.173718 2.829461 4.248689 4.970601 5.224133 6.350779 6.549090 7.032703 3.092624 2.506279 3.360620 3.433208 2.538061 4.669400 4.883143 4.922274 4.644732 0.000000 2.668380 2.185061 2.821405 3.555604 4.275242 4.622532 1.106737 2.167597 2.759523 4.202175 4.961971 5.154756 6.342513 6.492512 7.002078 2.534612 2.983777 2.796552 4.036813 3.753861 5.025396 4.706747 5.208622 5.449840 1.765574 0.000000 3.151648 2.788718 4.244879 3.479855 5.169097 4.798185 2.187470 1.110949 2.157727 2.859444 2.920934 4.195829 4.263964 5.219447 5.249354 2.557496 4.723749 4.532221 3.181966 3.941836 6.161077 5.460043 4.975872 5.664665 3.097664 2.565169 0.000000 3.159784 2.849998 4.294510 2.865901 5.102116 4.406646 2.189193 1.109205 2.156974 2.847250 2.900790 4.186173 4.243337 5.205978 5.231409 3.190382 4.464423 4.935268 2.504691 2.884035 5.942842 5.695776 4.792378 4.992822 2.520924 3.092941 1.767789 0.000000 4.061063 4.794818 6.330074 4.864552 7.056322 6.267812 4.159092 2.644312 2.805031 2.189056 1.094989 3.447897 2.168521 3.923286 3.435599 4.669805 6.678877 6.797148 4.140099 5.095101 8.012411 7.426094 6.328107 6.917900 4.699540 4.717348 2.374628 2.351724 0.000000 2.457818 6.576773 7.652819 7.238684 8.970518 8.747265 5.110692 4.199004 2.675237 2.163299 3.431419 1.095239 3.920562 2.189777 3.449295 6.830641 7.540270 7.815602 7.105876 7.045186 9.709220 9.514120 9.239617 9.360085 5.120512 5.026240 4.629534 4.625115 4.339466 0.000000 5.837025 7.287152 8.823752 7.264090 9.512303 8.625588 6.593678 5.055245 4.742145 3.449884 2.176478 3.921203 1.095565 3.443090 2.179042 7.105203 9.151160 9.266367 6.434144 7.431772 10.469822 9.846044 8.585235 9.202450 7.049814 7.059292 4.765807 4.743454 2.493806 5.016109 0.000000 4.884497 8.593167 9.845548 9.054221 11.036643 10.592859 7.259183 6.040664 4.689717 3.449966 3.923859 2.174412 3.442962 1.095502 2.181031 8.706393 9.827389 10.067222 8.670052 8.909198 11.848909 11.532027 10.936506 11.182358 7.364861 7.297306 6.228350 6.216354 5.018780 2.528759 4.348120 0.000000 6.151829 8.867342 10.316298 9.055888 11.252641 10.533764 7.827883 6.353800 5.442093 3.935869 3.441081 3.439408 2.179951 2.182562 1.095849 8.807423 10.482227 10.657749 8.394725 9.057014 12.160017 11.661647 10.656861 11.107638 8.117231 8.089919 6.272473 6.253718 4.337988 4.358839 2.509462 2.513288 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7164518 0.2112697 0.1921123</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= 183 184 184 184 184 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7063 LenP2D= 23192.</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= 186 RedAO= T EigKep= 1.01D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-618.332201338674</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.450077141860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117875803186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.589963343229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139886201369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.858531426143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.731431917086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.578274128883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.719742702740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663102948020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084828819137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663724552982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000621604962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663874427126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149874144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663891770323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017343197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663817444455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000074325868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663817618387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663817739776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663817843395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663817864117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663817865056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663817865132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663817865129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-618.663817865</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.160242863450e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.271805869647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.120408840162e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   402653184 MDV=   251296413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296413 LenY=   251261376</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=  17391 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">-1.94961772e-01 -1.14830379e+00 5.06583403e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005929811 0.075693300 0.004021646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001101692 0.003837057 -0.000867490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000326827 0.002740898 -0.001531227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003856042 -0.002238109 0.000523071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011458334 0.003202946 -0.002776227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004589749 -0.009760770 0.005524327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000474886 0.003623248 -0.007806949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008702125 -0.002398236 0.001900996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010664900 -0.068622647 -0.003246102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006535948 0.006961631 0.000028309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005274764 -0.007559478 -0.002630699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003137454 0.009984229 0.003961260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000993255 -0.009117678 -0.004215850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005473929 0.007182227 0.004679072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010010246 -0.006020503 0.000513589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106180 0.001349092 0.002017026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002857604 0.000677145 0.002458664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047049 0.001943341 -0.002714235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002017660 -0.003328260 0.000405284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388107 0.003311545 0.001321610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061219 0.001006630 0.000476989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000829833 -0.000820713 -0.001387006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626377 -0.001571341 -0.000783406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000579786 -0.001098369 0.001892315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001371618 -0.001871144 0.000505628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014241 -0.002122589 0.000346702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016254 0.000008335 -0.000576605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002023878 0.000404462 -0.001120301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003068725 -0.001932616 -0.001393279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667414 0.000783037 -0.000171294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000909697 -0.004257598 -0.001909030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003434530 0.001986430 0.002193917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003833892 -0.001975501 0.000359297</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075693300</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010983641</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-618.669571793493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674325141941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004753348448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674329989368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004847426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674336770437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006781070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674337543968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000773530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674268064925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000069479043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674268316857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674268171620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000145237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674268366818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674268370428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674268370844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674268370890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674268370890</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">-618.674268371</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.153523243109e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.251070994349e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.110445607403e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   402653184 MDV=   251296413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296413 LenY=   251261376</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-18.751104 -9.986616 -9.923216 -9.921838 -9.921797 -9.919385 -9.917299 -9.914329 -9.903777 -9.893001 -9.886130 -9.884959 -9.884243 -9.883736 -9.881435 -0.945756 -0.787984 -0.753868 -0.712385 -0.691083 -0.685802 -0.638041 -0.629433 -0.583923 -0.559530 -0.544465 -0.500710 -0.496074 -0.488102 -0.460534 -0.426737 -0.424289 -0.412271 -0.410501 -0.403312 -0.387206 -0.384245 -0.364904 -0.363628 -0.355292 -0.344195 -0.328762 -0.321194 -0.315434 -0.306939 -0.298710 -0.287182 -0.286463 -0.276523 -0.268936 -0.267008 -0.263992 -0.239355 -0.235770 -0.200127 -0.094558 -0.048587 -0.008309 0.078928 0.081743 0.089513 0.099335 0.102329 0.108297 0.110847 0.121962 0.128403 0.129415 0.138363 0.141935 0.150143 0.154564 0.160822 0.163705 0.166820 0.177736 0.191629 0.198975 0.201052 0.210391 0.215075 0.219152 0.221609 0.235240 0.246617 0.257174 0.264250 0.265436 0.273007 0.276582 0.278013 0.285268 0.289753 0.293655 0.305749 0.317137 0.318361 0.325718 0.329690 0.337410 0.341266 0.354840 0.358892 0.361378 0.377558 0.381349 0.386940 0.391877 0.393227 0.401248 0.406725 0.414929 0.425024 0.439115 0.447678 0.457752 0.464646 0.468596 0.475312 0.482680 0.497168 0.509720 0.518453 0.527319 0.540061 0.568126 0.596503 0.602242 0.612975 0.622442 0.647371 0.661593 0.676453 0.699888 0.723089 0.801368 0.806048 0.824734 0.876084 0.892924 0.906857 0.916013 0.943575 0.949244 0.958739 0.971115 0.976601 0.994435 1.015383 1.020905 1.045076 1.052503 1.063017 1.083962 1.120693 1.132171 1.140061 1.150409 1.162057 1.172795 1.189196 1.217862 1.239242 1.273126 1.300550 1.322566 1.404898 1.467122 1.483367 1.563278 1.667829 22.311846 22.492531 22.505283 22.543626 22.580827 22.598563 22.618615 22.637268 22.669534 22.682848 22.688684 22.700948 22.708899 22.768036 41.545754</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">29.117082 15.955781 15.953440 15.954646 15.955924 15.955550 15.955677 15.954465 15.955302 15.958792 15.957244 15.958833 15.957834 15.958680 15.957607 2.617831 1.509636 1.303095 1.513891 1.535452 1.611530 1.467732 1.403699 1.534083 1.460741 1.491656 1.324065 1.234844 1.228747 1.349538 1.045457 1.140986 1.390076 0.937289 1.289119 1.302675 1.191037 1.109281 1.526256 1.325271 1.089792 1.231722 1.471864 1.347296 1.472535 1.297660 1.287209 1.265767 1.460156 1.238573 1.146803 1.207215 1.170075 1.307409 2.331241 1.730706 1.384057 1.706741 1.183121 1.080841 1.047498 1.664179 1.115630 1.099671 1.078935 1.128495 1.160724 1.146444 1.106002 1.172811 1.209097 1.332286 1.371329 1.203360 1.247154 1.223390 1.296267 1.416093 1.356276 1.282237 1.363441 1.407888 1.261217 1.305603 1.486963 1.368358 1.379988 1.300557 1.352829 1.188174 1.578020 1.330349 1.408636 1.320812 1.389195 1.500133 1.308934 1.626578 1.676982 1.828117 1.506327 1.565270 1.528946 1.458474 1.713346 1.575301 1.562145 1.255523 1.747496 1.858994 1.883242 1.892254 2.069031 2.485499 2.317191 2.481960 2.319444 1.700240 2.245048 2.055117 1.902849 1.565016 2.255837 2.689636 2.278855 2.154691 2.070595 2.026805 3.042598 2.268616 1.902114 2.027138 2.051972 2.171749 2.792170 2.359836 2.593233 2.180600 2.907903 2.932047 2.800110 3.006610 3.082690 2.919192 3.053564 2.962362 2.885330 3.026359 3.122060 2.749349 3.021548 2.950469 2.648024 2.579970 2.606277 2.528727 2.747771 2.609955 2.624982 2.722635 2.741108 2.699509 2.669035 2.788630 2.721838 2.710155 2.882461 2.879669 2.853893 2.930630 5.155527 57.410654 57.415949 57.417272 57.405946 57.412369 57.406872 57.409730 57.402638 57.393334 57.385183 57.382240 57.376136 57.380062 57.379976 105.844676</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.153523243109D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2904.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T15:47:20.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.176031 0.006238 -0.497438 -0.487308 -0.440053 -0.451997 -0.466103 -0.544315 0.105918 0.299897 -0.352497 -0.370943 -0.252100 -0.232503 -0.230600 0.206891 0.211957 0.221585 0.220752 0.205897 0.211813 0.219436 0.219464 0.213506 0.219202 0.234597 0.228047 0.259625 0.241337 0.270519 0.233318 0.236090 0.235801</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.91939 -9.91730 -9.91433 -9.90378 -9.89300 -9.88613 -9.88496 -9.88424 -9.88374 -9.88143 -0.94576 -0.78798 -0.75387 -0.71239 -0.69108 -0.68580 -0.63804 -0.62943 -0.58392 -0.55953 -0.54447 -0.50071 -0.49607 -0.48810 -0.46053 -0.42674 -0.42429 -0.41227 -0.41050 -0.40331 -0.38721 -0.38425 -0.36490 -0.36363 -0.35529 -0.34419 -0.32876 -0.32119 -0.31543 -0.30694 -0.29871 -0.28718 -0.28646 -0.27652 -0.26894 -0.26701 -0.26399 -0.23935 -0.23577 -0.20013</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13254 0.85915 0.97607 0.86990 1.35080 1.05851 0.95481 0.45099 0.21411 0.35165 1.17437 0.81410 0.72453 0.55570 0.86359 0.85474 0.88563 0.00360 0.00882 0.10190 1.17432 0.81419 0.72391 0.64126 0.84560 0.88646 0.91736 0.08049 0.14425 0.26008 1.17433 0.81422 0.72412 0.63900 0.86582 0.89200 0.89053 0.12645 0.17830 0.18199 1.17433 0.81425 0.72432 0.61748 0.89056 0.84612 0.90731 0.15167 0.09818 0.20598 1.17433 0.81424 0.72377 0.62482 0.84984 0.88431 0.90858 0.09342 0.15740 0.20087 1.17428 0.81416 0.72193 0.64648 0.84682 0.88976 0.92640 0.05248 0.12582 0.24128 1.17424 0.81410 0.72195 0.66402 0.87015 0.90164 0.91340 0.08964 0.17398 0.21706 1.17465 0.81371 0.79009 0.37294 0.93562 0.85541 0.65752 0.04499 0.05342 0.18318 1.17438 0.81384 0.75362 0.47473 0.90597 0.91177 0.78188 -0.09114 -0.23043 0.22408 1.17439 0.81399 0.75322 0.57141 0.93956 0.91942 0.74834 0.10068 0.08225 0.24048 1.17441 0.81400 0.75581 0.55811 0.91352 0.95814 0.72991 0.03273 0.19684 0.21445 1.17441 0.81410 0.75376 0.53209 0.91125 0.93693 0.75841 -0.03162 0.15751 0.24182 1.17441 0.81413 0.75500 0.53250 0.93560 0.91534 0.75460 0.09986 0.00773 0.24167 1.17445 0.81413 0.75929 0.53063 0.93664 0.91550 0.74025 0.12053 0.00127 0.23236 0.51672 0.28508 0.51399 0.28906 0.51571 0.25982 0.51706 0.26344 0.51385 0.29007 0.51584 0.27942 0.51646 0.26776 0.51642 0.27077 0.51588 0.27736 0.51163 0.27614 0.51172 0.25969 0.50737 0.25970 0.50909 0.24188 0.51823 0.23534 0.50969 0.21249 0.51565 0.25462 0.51537 0.25168 0.51541 0.25163</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.218536 0.013030 -0.487922 -0.486746 -0.430197 -0.431572 -0.439406 -0.540174 0.118461 0.281304 -0.343735 -0.347921 -0.248648 -0.230834 -0.225057 0.198198 0.196952 0.224470 0.219497 0.196080 0.204736 0.215780 0.212814 0.206760 0.212223 0.228589 0.232927 0.249028 0.246424 0.277821 0.229733 0.232951 0.232969</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.68302517e-01 -1.22040162e+00 -1.80170930e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6820 -3.1020 -0.4579</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2089</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.2076 -93.4395 -92.3060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0919 -0.2094 0.7364</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7767 -5.4551 -4.3216 3.0919 -0.2094 0.7364</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-122.8261 -17.8808 1.5402 -27.1325 0.9490 5.6281 3.8438 5.7784 -4.2703 -2.5494</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6138.7333 -821.8960 -191.2552 38.2022 -9.5869 40.5162 12.9864 -6.1817 5.7890 -1173.1252 -1174.3437 -170.0336 27.3206 -1.0241 -5.0887</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-618.6742684</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.921E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.785E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.2687466,-4.0557347,-3.2130119,2.298724,-0.1556487,0.5474794</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C14H18O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2683025 -1.2204016 -0.1801709</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.82696419"
                        y3="2.16357569"
                        z3="0.19799915">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006853 -0.000021934 0.000006150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000063167 0.000082571 0.000059018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016882 0.000009281 -0.000090857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017358 -0.000076949 -0.000021799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000037723 -0.000098621 0.000044918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000058761 -0.000008861 0.000022693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000043031 -0.000009173 0.000016342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005985 -0.000006365 -0.000008590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006879 0.000035206 0.000017205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012260 -0.000016142 -0.000001178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006235 0.000003605 -0.000008888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001587 0.000000395 -0.000002679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003109 0.000002234 -0.000002317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001405 -0.000000007 0.000002365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000831 0.000000887 -0.000003701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013099 0.000003678 0.000001765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004964 0.000003615 0.000003200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011052 -0.000012614 -0.000005472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001092 0.000003263 -0.000032260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004717 -0.000025665 0.000007919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001867 0.000003450 0.000049582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012999 0.000001941 -0.000027518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000021598 -0.000017821 -0.000004748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000016104 0.000130115 -0.000015433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010216 -0.000003477 0.000004438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000533 0.000005154 0.000002316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008271 0.000009195 0.000005058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007422 0.000002677 -0.000002934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013880 -0.000000270 -0.000006889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000706 -0.000000570 0.000006337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000933 0.000000598 -0.000010759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001119 0.000000160 0.000003635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001018 0.000000445 -0.000006919</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="2.94090005"
                        y3="0.06562223"
                        z3="-0.38358286"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.25171111"
                        y3="0.89426044"
                        z3="-0.33542209"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.23201413"
                        y3="-1.06511977"
                        z3="0.64203331"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.38817171"
                        y3="-0.16173217"
                        z3="-0.23296592"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.73443921"
                        y3="-1.42325163"
                        z3="0.43486263"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.67459174"
                        y3="0.8994543"
                        z3="-0.09947781"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.37632687"
                        y3="0.07351034"
                        z3="-0.16694276"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.89237283"
                        y3="0.91099735"
                        z3="0.02080644"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.229752"
                        y3="0.21706385"
                        z3="-0.00852751"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.36086756"
                        y3="-1.18411902"
                        z3="-0.20797335"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.40217203"
                        y3="1.00133769"
                        z3="0.17000936"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.63741187"
                        y3="-1.78621873"
                        z3="-0.22801959"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.67600615"
                        y3="0.4005868"
                        z3="0.15041798"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.79713894"
                        y3="-0.99645027"
                        z3="-0.0488377"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.85245968"
                        y3="-0.39132789"
                        z3="-1.39442906"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.23626861"
                        y3="1.53469942"
                        z3="0.56960505"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.366819"
                        y3="1.56281999"
                        z3="-1.2081047"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.57314156"
                        y3="-1.94471103"
                        z3="0.52139719"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.06720813"
                        y3="-0.66704682"
                        z3="1.66428784"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.24865377"
                        y3="0.21670865"
                        z3="0.34729529"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.76716375"
                        y3="-0.41555486"
                        z3="-1.24040025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83519033"
                        y3="-2.30378636"
                        z3="-0.22642873"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.22229933"
                        y3="-1.68575188"
                        z3="1.39092352"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.75753689"
                        y3="1.36855382"
                        z3="0.90084566"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.60300684"
                        y3="1.73747627"
                        z3="-0.81882562"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.30812162"
                        y3="-0.45305078"
                        z3="-1.14279605"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.38655579"
                        y3="-0.72577218"
                        z3="0.60206797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.47233273"
                        y3="-1.80851675"
                        z3="-0.34809199"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.28022478"
                        y3="2.07917062"
                        z3="0.32151708"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.73014055"
                        y3="-2.86691842"
                        z3="-0.38213771"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.57328502"
                        y3="1.01359666"
                        z3="0.28910467"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.78741047"
                        y3="-1.46550355"
                        z3="-0.06420944"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,5,6,3,4,11,12,7,8,2,10,9,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,13.3,14.3,15.1/rA:33O1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s1s8;s9;s10;s10;s11;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299752</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.82696"
                        y3="2.16358"
                        z3="0.1980"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.9409"
                        y3="0.06562"
                        z3="-0.38358"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.25171"
                        y3="0.89426"
                        z3="-0.33542"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.23201"
                        y3="-1.06512"
                        z3="0.64203"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.38817"
                        y3="-0.16173"
                        z3="-0.23297"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.73444"
                        y3="-1.42325"
                        z3="0.43486"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.67459"
                        y3="0.89945"
                        z3="-0.09948"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.37633"
                        y3="0.07351"
                        z3="-0.16694"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.89237"
                        y3="0.9110"
                        z3="0.02081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.22975"
                        y3="0.21706"
                        z3="-0.00853"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.36087"
                        y3="-1.18412"
                        z3="-0.20797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.40217"
                        y3="1.00134"
                        z3="0.17001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.63741"
                        y3="-1.78622"
                        z3="-0.22802"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.67601"
                        y3="0.40059"
                        z3="0.15042"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.79714"
                        y3="-0.99645"
                        z3="-0.04884"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.85246"
                        y3="-0.39133"
                        z3="-1.39443"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.23627"
                        y3="1.5347"
                        z3="0.56961"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.36682"
                        y3="1.56282"
                        z3="-1.2081"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.57314"
                        y3="-1.94471"
                        z3="0.5214"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.06721"
                        y3="-0.66705"
                        z3="1.66429"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.24865"
                        y3="0.21671"
                        z3="0.3473"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.76716"
                        y3="-0.41556"
                        z3="-1.2404"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83519"
                        y3="-2.30379"
                        z3="-0.22643"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.2223"
                        y3="-1.68575"
                        z3="1.39092"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.75754"
                        y3="1.36855"
                        z3="0.90085"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.60301"
                        y3="1.73748"
                        z3="-0.81883"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.30812"
                        y3="-0.45305"
                        z3="-1.1428"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.38656"
                        y3="-0.72577"
                        z3="0.60207"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.47233"
                        y3="-1.80852"
                        z3="-0.34809"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.28023"
                        y3="2.07917"
                        z3="0.32152"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.73014"
                        y3="-2.86692"
                        z3="-0.38214"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.57329"
                        y3="1.0136"
                        z3="0.28911"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.78741"
                        y3="-1.4655"
                        z3="-0.06421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C14H18O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</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/C14H18O/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,5,6,3,4,11,12,7,8,2,10,9,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,13.3,14.3,15.1/rA:33O1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s1s8;s9;s10;s10;s11;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/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-528.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=000299752-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">000299752</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000140 0.000031 0.123162 0.030174</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.918140e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">906.5987712782</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.826964"
                                 y3="2.163576"
                                 z3="0.197999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.9409"
                                 y3="0.065622"
                                 z3="-0.383583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.251711"
                                 y3="0.89426"
                                 z3="-0.335422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.232014"
                                 y3="-1.06512"
                                 z3="0.642033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.388172"
                                 y3="-0.161732"
                                 z3="-0.232966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.734439"
                                 y3="-1.423252"
                                 z3="0.434863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.674592"
                                 y3="0.899454"
                                 z3="-0.099478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.376327"
                                 y3="0.07351"
                                 z3="-0.166943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.892373"
                                 y3="0.910997"
                                 z3="0.020806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.229752"
                                 y3="0.217064"
                                 z3="-0.008528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.360868"
                                 y3="-1.184119"
                                 z3="-0.207973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.402172"
                                 y3="1.001338"
                                 z3="0.170009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.637412"
                                 y3="-1.786219"
                                 z3="-0.22802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.676006"
                                 y3="0.400587"
                                 z3="0.150418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.797139"
                                 y3="-0.99645"
                                 z3="-0.048838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.85246"
                                 y3="-0.391328"
                                 z3="-1.394429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.236269"
                                 y3="1.534699"
                                 z3="0.569605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.366819"
                                 y3="1.56282"
                                 z3="-1.208105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.573142"
                                 y3="-1.944711"
                                 z3="0.521397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.067208"
                                 y3="-0.667047"
                                 z3="1.664288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.248654"
                                 y3="0.216709"
                                 z3="0.347295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.767164"
                                 y3="-0.415555"
                                 z3="-1.2404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.83519"
                                 y3="-2.303786"
                                 z3="-0.226429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.222299"
                                 y3="-1.685752"
                                 z3="1.390924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.757537"
                                 y3="1.368554"
                                 z3="0.900846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.603007"
                                 y3="1.737476"
                                 z3="-0.818826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.308122"
                                 y3="-0.453051"
                                 z3="-1.142796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.386556"
                                 y3="-0.725772"
                                 z3="0.602068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.472333"
                                 y3="-1.808517"
                                 z3="-0.348092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.280225"
                                 y3="2.079171"
                                 z3="0.321517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.730141"
                                 y3="-2.866918"
                                 z3="-0.382138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.573285"
                                 y3="1.013597"
                                 z3="0.289105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.78741"
                                 y3="-1.465504"
                                 z3="-0.064209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,5,6,3,4,11,12,7,8,2,10,9,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,13.3,14.3,15.1/rA:33O1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s1s8;s9;s10;s10;s11;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.351603 0.000000 5.262000 1.551511 0.000000 5.205473 1.554096 2.415444 0.000000 6.649865 2.462421 1.554722 2.496147 0.000000 6.621982 2.470502 2.489423 1.558351 1.569967 0.000000 2.818560 1.542572 2.587902 2.614374 3.864532 3.878550 0.000000 2.439153 2.573719 3.964923 3.178973 5.017797 4.647107 1.540204 0.000000 1.266740 3.946159 5.156431 4.615358 6.376550 6.105831 2.569808 1.531742 0.000000 2.408189 5.186448 6.524938 5.647841 7.630637 7.168486 3.964572 2.614833 1.506979 0.000000 3.704691 5.449902 6.932684 5.658357 7.816234 7.128380 4.542905 3.012565 2.568721 1.421367 0.000000 2.825469 6.435572 7.671300 6.964588 8.876107 8.494305 5.084932 3.905311 2.515853 1.421805 2.450185 0.000000 4.866312 6.835767 8.332753 6.961752 9.170613 8.405894 5.953717 4.424073 3.856440 2.458216 1.411556 2.825640 0.000000 4.233854 7.642945 8.954545 8.057714 10.087163 9.589774 6.375062 5.072846 3.820104 2.458272 2.828357 1.408524 2.450309 0.000000 5.080254 7.817755 9.248708 8.059114 10.221116 9.553382 6.743910 5.284270 4.346309 2.840021 2.448665 2.446423 1.414499 1.416365 0.000000 4.754106 1.112850 2.175347 2.178356 2.798490 2.820110 2.174946 2.802504 4.209835 5.302805 5.405089 6.596014 6.739783 7.726026 7.790581 0.000000 5.115653 2.178241 1.108817 2.787980 2.202017 3.002633 2.722755 4.192461 5.195494 6.624185 7.177661 7.667459 8.582514 8.993919 9.401683 3.079275 0.000000 5.414187 2.225912 1.105350 3.408352 2.228932 3.427990 2.986167 4.384756 5.440055 6.838479 7.335374 7.910226 8.731801 9.217866 9.584982 2.479253 1.782719 0.000000 5.342596 2.235100 3.407564 1.105597 3.416500 2.224997 3.046663 3.061539 4.518346 5.293570 5.045288 6.671361 6.257613 7.628119 7.452879 2.482218 3.856762 4.302468 0.000000 5.032594 2.178654 2.799923 1.109337 3.040031 2.205219 2.739375 3.338064 4.568319 5.624745 5.765131 6.846112 7.055870 7.961721 8.055511 3.078618 2.722631 3.861598 1.784020 0.000000 7.340092 3.390906 2.216520 3.290908 1.104694 2.233828 4.646266 5.896539 7.182123 8.485869 8.740395 9.684292 10.103317 10.927981 11.119272 3.864899 2.415825 2.787936 4.267486 3.554869 0.000000 7.225194 2.992229 2.197999 3.223736 1.105886 2.210991 4.447482 5.518389 6.906505 8.115934 8.229307 9.384752 9.557703 10.566942 10.647148 2.918872 3.069731 2.424041 3.955253 3.973691 1.775490 0.000000 7.224780 3.037619 3.252664 2.204244 2.212290 1.105802 4.501804 5.053369 6.572742 7.504370 7.282667 8.884545 8.488396 9.895378 9.722265 2.992146 3.965645 4.016678 2.409365 3.062595 2.946173 2.337120 0.000000 7.268699 3.379492 3.252503 2.215233 2.233197 1.104973 4.635818 5.385666 6.783033 7.817432 7.766114 9.115513 9.006972 10.191570 10.145797 3.879415 3.466717 4.247354 2.800209 2.399355 2.400401 2.972229 1.774162 0.000000 2.793868 2.178930 2.823866 2.857243 4.099856 4.107708 1.107963 2.173719 2.829461 4.248690 4.970601 5.224133 6.350780 6.549090 7.032704 3.092625 2.506280 3.360620 3.433208 2.538061 4.669400 4.883143 4.922274 4.644732 0.000000 2.668380 2.185061 2.821405 3.555604 4.275242 4.622532 1.106737 2.167597 2.759524 4.202175 4.961972 5.154756 6.342513 6.492512 7.002078 2.534612 2.983777 2.796551 4.036813 3.753861 5.025396 4.706747 5.208622 5.449840 1.765575 0.000000 3.151649 2.788718 4.244879 3.479855 5.169097 4.798185 2.187469 1.110949 2.157727 2.859444 2.920935 4.195830 4.263964 5.219447 5.249354 2.557496 4.723749 4.532220 3.181965 3.941836 6.161077 5.460043 4.975871 5.664665 3.097664 2.565169 0.000000 3.159784 2.849997 4.294510 2.865900 5.102116 4.406645 2.189192 1.109204 2.156974 2.847250 2.900791 4.186173 4.243337 5.205978 5.231409 3.190382 4.464423 4.935268 2.504691 2.884035 5.942842 5.695776 4.792377 4.992821 2.520924 3.092941 1.767789 0.000000 4.061064 4.794818 6.330075 4.864552 7.056322 6.267812 4.159093 2.644312 2.805030 2.189056 1.094989 3.447897 2.168521 3.923286 3.435599 4.669805 6.678877 6.797149 4.140100 5.095102 8.012412 7.426094 6.328107 6.917900 4.699541 4.717348 2.374629 2.351725 0.000000 2.457818 6.576773 7.652819 7.238684 8.970519 8.747265 5.110693 4.199005 2.675237 2.163300 3.431419 1.095240 3.920563 2.189777 3.449295 6.830641 7.540271 7.815603 7.105877 7.045187 9.709221 9.514121 9.239617 9.360085 5.120512 5.026240 4.629535 4.625116 4.339466 0.000000 5.837025 7.287152 8.823752 7.264090 9.512303 8.625588 6.593678 5.055245 4.742144 3.449884 2.176478 3.921203 1.095564 3.443090 2.179042 7.105203 9.151160 9.266367 6.434145 7.431773 10.469822 9.846045 8.585235 9.202450 7.049814 7.059292 4.765808 4.743455 2.493806 5.016109 0.000000 4.884497 8.593167 9.845548 9.054221 11.036643 10.592859 7.259184 6.040664 4.689717 3.449966 3.923858 2.174412 3.442963 1.095502 2.181031 8.706393 9.827389 10.067222 8.670053 8.909198 11.848910 11.532027 10.936506 11.182358 7.364861 7.297306 6.228350 6.216354 5.018780 2.528759 4.348120 0.000000 6.151829 8.867341 10.316297 9.055887 11.252641 10.533763 7.827882 6.353800 5.442093 3.935869 3.441081 3.439408 2.179950 2.182563 1.095849 8.807423 10.482227 10.657749 8.394725 9.057014 12.160017 11.661646 10.656860 11.107638 8.117231 8.089919 6.272473 6.253718 4.337988 4.358840 2.509461 2.513289 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18O</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="1.019465"
                                 y3="-2.164026"
                                 z3="0.238203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.754898"
                                 y3="-0.088914"
                                 z3="-0.38191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.062904"
                                 y3="-0.921191"
                                 z3="-0.32173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.051145"
                                 y3="1.057411"
                                 z3="0.624763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.203119"
                                 y3="0.13239"
                                 z3="-0.237846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.554543"
                                 y3="1.406905"
                                 z3="0.41004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.48607"
                                 y3="-0.913604"
                                 z3="-0.082764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.190577"
                                 y3="-0.084379"
                                 z3="-0.162216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.080772"
                                 y3="-0.914289"
                                 z3="0.040649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.415788"
                                 y3="-0.216299"
                                 z3="0.001525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.542317"
                                 y3="1.181886"
                                 z3="-0.22063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.590686"
                                 y3="-0.993487"
                                 z3="0.194199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.816803"
                                 y3="1.787997"
                                 z3="-0.249039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.862465"
                                 y3="-0.388727"
                                 z3="0.166265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.979026"
                                 y3="1.005281"
                                 z3="-0.055645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.666812"
                                 y3="0.351771"
                                 z3="-1.399983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.04635"
                                 y3="-1.546708"
                                 z3="0.593655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.174654"
                                 y3="-1.604308"
                                 z3="-1.183508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.395161"
                                 y3="1.937191"
                                 z3="0.490534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.886204"
                                 y3="0.676658"
                                 z3="1.653573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.062993"
                                 y3="-0.239503"
                                 z3="0.347528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.581766"
                                 y3="0.368413"
                                 z3="-1.249727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.657528"
                                 y3="2.276168"
                                 z3="-0.265662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.044459"
                                 y3="1.683292"
                                 z3="1.361123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.568607"
                                 y3="-1.36659"
                                 z3="0.924993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.410729"
                                 y3="-1.763008"
                                 z3="-0.788244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.123007"
                                 y3="0.426408"
                                 z3="-1.146461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.204489"
                                 y3="0.727314"
                                 z3="0.593624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.651806"
                                 y3="1.800831"
                                 z3="-0.371953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.472269"
                                 y3="-2.069118"
                                 z3="0.363152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.905994"
                                 y3="2.866349"
                                 z3="-0.420683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.761683"
                                 y3="-0.996278"
                                 z3="0.31598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.967693"
                                 y3="1.477449"
                                 z3="-0.077535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,5,6,3,4,11,12,7,8,2,10,9,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,13.3,14.3,15.1/rA:33O1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s1s8;s9;s10;s10;s11;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7164516 0.2112697 0.1921123</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= 8001 NPrTT= 40272 LenC2= 7063 LenP2D= 23192.</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= 186 RedAO= T EigKep= 1.01D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 182 182 182 182 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-618.355184224159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.464345915458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109161691299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.562729701131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098383785673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.896565450745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.666164250386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.609138721465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.712573270720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.672337470895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063198749430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674014161721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001676690827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674315336057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000301174335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674334413144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019077087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674336452931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002039787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674271072559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065380372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674271263259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674271218454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674271350021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674271366391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674271366583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674271366599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.674271366616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-618.674271367</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">6.153522956795e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.251070882332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.110445544008e+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=154626592.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124948 IEndB=      124948 NGot=   402653184 MDV=   251296101</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296101 LenY=   251261064</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=  17391 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652664 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=154511355.</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= 17391 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 2.94D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 8.87D+01 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 3.09D-01 8.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 8.76D-05 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 1.74D-08 1.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.49D-12 1.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 5.81D-16 2.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 452 with 102 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 148.72 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">204.424 9.031 150.374 2.410 -5.685 91.370</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">308.478 25.551 313.082 4.155 -24.504 155.668</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">PT1586.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T15:54:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.75110 -9.98662 -9.92322 -9.92184 -9.92180 -9.91939 -9.91730 -9.91433 -9.90378 -9.89300 -9.88613 -9.88496 -9.88425 -9.88374 -9.88143 -0.94576 -0.78798 -0.75387 -0.71239 -0.69108 -0.68580 -0.63804 -0.62943 -0.58392 -0.55953 -0.54447 -0.50071 -0.49607 -0.48810 -0.46053 -0.42674 -0.42429 -0.41227 -0.41050 -0.40331 -0.38721 -0.38425 -0.36490 -0.36363 -0.35529 -0.34420 -0.32876 -0.32119 -0.31543 -0.30694 -0.29871 -0.28718 -0.28646 -0.27652 -0.26894 -0.26701 -0.26399 -0.23936 -0.23577 -0.20013</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.09456 -0.04859 -0.00831 0.07893 0.08174 0.08951 0.09933 0.10233 0.10830 0.11085 0.12196 0.12840 0.12941 0.13836 0.14194 0.15014 0.15456 0.16082 0.16371 0.16682 0.17774 0.19163 0.19897 0.20105 0.21039 0.21508 0.21915 0.22161 0.23524 0.24662 0.25717 0.26424 0.26543 0.27301 0.27658 0.27801 0.28527 0.28975 0.29365 0.30575 0.31714 0.31836 0.32572 0.32969 0.33741 0.34127 0.35484 0.35889 0.36137 0.37756 0.38135 0.38694 0.39188 0.39323 0.40125 0.40671 0.41493 0.42503 0.43911 0.44768 0.45775 0.46464 0.46860 0.47531 0.48268 0.49717 0.50972 0.51845 0.52732 0.54006 0.56813 0.59650 0.60225 0.61298 0.62244 0.64737 0.66159 0.67645 0.69989 0.72309 0.80137 0.80605 0.82473 0.87608 0.89292 0.90686 0.91601 0.94357 0.94924 0.95874 0.97111 0.97660 0.99443 1.01538 1.02090 1.04508 1.05250 1.06302 1.08396 1.12069 1.13217 1.14006 1.15041 1.16206 1.17279 1.18919 1.21786 1.23924 1.27313 1.30055 1.32257 1.40490 1.46712 1.48337 1.56328 1.66783 22.31185 22.49253 22.50528 22.54362 22.58083 22.59856 22.61861 22.63727 22.66953 22.68285 22.68868 22.70095 22.70890 22.76803 41.54575</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.218535 0.012993 -0.487887 -0.486796 -0.430199 -0.431548 -0.439359 -0.540158 0.118448 0.281289 -0.343724 -0.347917 -0.248643 -0.230833 -0.225059 0.198203 0.196941 0.224465 0.219507 0.196098 0.204733 0.215778 0.212810 0.206755 0.212214 0.228583 0.232920 0.249022 0.246423 0.277820 0.229732 0.232952 0.232971</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.218535 0.211196 -0.066480 -0.071190 -0.009688 -0.011983 0.001438 -0.058216 0.118448 0.281289 -0.097301 -0.070098 -0.018911 0.002118 0.007912</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.64314276e-01 1.21823401e+00 -1.99753135e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.04424147e+02 9.03053761e+00 1.50374317e+02 2.40954643e+00 -5.68543023e+00 9.13698778e+01</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">-46.1888 -9.5561 -0.0007 -0.0001 0.0009 3.7700 17.4258 26.4488 30.7445</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">-39.1157 25.4347 30.6705 55.5918 62.3330 111.1629 148.3674 160.4883 196.9728 204.7749 290.1429 386.5513 400.9111 413.4315 422.4067 488.5213 540.9415 567.8112 614.1504 617.2442 652.3517 697.2017 740.9690 756.4479 783.7300 793.6637 811.1715 858.4153 862.4696 888.4453 923.3413 945.4254 951.0083 964.7623 977.6292 989.9604 990.6450 1004.4228 1011.8319 1026.0894 1051.5118 1070.5660 1085.2634 1095.8396 1107.8422 1128.6474 1172.4429 1173.9211 1185.0135 1186.5324 1204.4799 1220.1778 1225.9213 1262.1099 1268.7273 1280.7337 1293.5681 1299.0734 1301.9366 1311.6041 1318.0691 1344.0597 1359.3485 1387.3193 1429.6909 1436.5655 1461.1050 1462.3122 1472.0470 1473.3205 1478.7827 1491.2236 1570.7166 1599.1687 1613.0424 2940.4947 2956.5967 2970.2646 2978.8221 2988.2490 2991.2426 3004.6321 3007.9482 3033.3349 3044.7042 3050.5446 3053.0381 3074.7908 3127.3498 3137.4083 3149.1317 3158.0553 3168.3804</array>
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                  <atom elementType="C"
                        id="a6"
                        x3="4.734439"
                        y3="-1.423252"
                        z3="0.434863"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.674592"
                        y3="0.899454"
                        z3="-0.099478"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.376327"
                        y3="0.07351"
                        z3="-0.166943"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.892373"
                        y3="0.910997"
                        z3="0.020806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.229752"
                        y3="0.217064"
                        z3="-0.008528"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.360868"
                        y3="-1.184119"
                        z3="-0.207973"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.402172"
                        y3="1.001338"
                        z3="0.170009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.637412"
                        y3="-1.786219"
                        z3="-0.22802"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.676006"
                        y3="0.400587"
                        z3="0.150418"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.797139"
                        y3="-0.99645"
                        z3="-0.048838"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.85246"
                        y3="-0.391328"
                        z3="-1.394429"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.236269"
                        y3="1.534699"
                        z3="0.569605"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.366819"
                        y3="1.56282"
                        z3="-1.208105"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.573142"
                        y3="-1.944711"
                        z3="0.521397"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.067208"
                        y3="-0.667047"
                        z3="1.664288"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.248654"
                        y3="0.216709"
                        z3="0.347295"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.767164"
                        y3="-0.415555"
                        z3="-1.2404"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83519"
                        y3="-2.303786"
                        z3="-0.226429"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.222299"
                        y3="-1.685752"
                        z3="1.390924"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.757537"
                        y3="1.368554"
                        z3="0.900846"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.603007"
                        y3="1.737476"
                        z3="-0.818826"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.308122"
                        y3="-0.453051"
                        z3="-1.142796"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.386556"
                        y3="-0.725772"
                        z3="0.602068"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.472333"
                        y3="-1.808517"
                        z3="-0.348092"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.280225"
                        y3="2.079171"
                        z3="0.321517"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.730141"
                        y3="-2.866918"
                        z3="-0.382138"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.573285"
                        y3="1.013597"
                        z3="0.289105"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.78741"
                        y3="-1.465504"
                        z3="-0.064209"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,5,6,3,4,11,12,7,8,2,10,9,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,13.3,14.3,15.1/rA:33O1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s1s8;s9;s10;s10;s11;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
