<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242035</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.5980"
                        y3="-1.90619"
                        z3="-0.08691"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.0760"
                        y3="-2.50764"
                        z3="1.25952"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.99123"
                        y3="0.32857"
                        z3="-0.68934"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.16856"
                        y3="-0.68263"
                        z3="-0.6732"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.08427"
                        y3="-0.14766"
                        z3="0.47638"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.40917"
                        y3="1.79768"
                        z3="-0.60285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.36686"
                        y3="-0.3180"
                        z3="0.2053"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.54718"
                        y3="2.05603"
                        z3="0.38925"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.74999"
                        y3="1.15742"
                        z3="0.08009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.44298"
                        y3="-1.62388"
                        z3="0.63854"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.37473"
                        y3="0.09068"
                        z3="0.19946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.01309"
                        y3="1.19598"
                        z3="0.78238"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.09639"
                        y3="-0.75943"
                        z3="-0.65249"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.36147"
                        y3="1.44674"
                        z3="0.51296"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.44475"
                        y3="-0.5048"
                        z3="-0.91503"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.07941"
                        y3="0.59879"
                        z3="-0.33575"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.42934"
                        y3="0.19071"
                        z3="-1.64852"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.47109"
                        y3="-0.9959"
                        z3="-1.69129"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.38472"
                        y3="0.36871"
                        z3="1.42549"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.52669"
                        y3="2.41479"
                        z3="-0.33807"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.71906"
                        y3="2.14136"
                        z3="-1.61126"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.22656"
                        y3="-0.96703"
                        z3="-0.05285"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.13206"
                        y3="-0.56323"
                        z3="1.2623"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.20031"
                        y3="1.88032"
                        z3="1.42572"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.84665"
                        y3="3.12066"
                        z3="0.34698"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.13237"
                        y3="1.36875"
                        z3="-0.93733"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.58468"
                        y3="1.38642"
                        z3="0.7704"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.46479"
                        y3="1.85826"
                        z3="1.44915"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.61418"
                        y3="-1.62826"
                        z3="-1.09966"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.85421"
                        y3="2.3040"
                        z3="0.96928"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.00323"
                        y3="-1.1719"
                        z3="-1.57068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.13003"
                        y3="0.79388"
                        z3="-0.54149"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C14H16O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16O2/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-3,6-7,11-13H,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,11,3,4,5,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27907.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=000242035.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000242035</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">4 10 10 4 5 6 17 7 18 10 11 19 8 20 21 9 22 23 9 24 25 26 27 12 13 14 28 15 29 16 30 16 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4719 1.3929 1.1983 1.5521 1.5519 1.5298 1.1202 1.5299 1.1073 1.5278 1.504 1.1215 1.5317 1.1089 1.1095 1.5295 1.1077 1.1102 1.5329 1.107 1.1068 1.1073 1.1071 1.4032 1.4033 1.3977 1.088 1.3971 1.0897 1.3981 1.089 1.3987 1.0894 1.0882</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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">4 4 4 4 5 5 6 1 1 1 3 3 7 3 3 3 10 10 11 3 3 3 8 8 20 4 4 4 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 1 1 2 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 5 6 17 6 17 17 3 7 18 7 18 18 10 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 2 5 5 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">111.1261 103.626 114.6983 108.0123 114.3236 108.197 107.6761 104.5784 105.8441 103.7069 116.4124 112.4579 112.4191 103.829 112.3341 109.7459 113.6039 106.9868 110.0437 113.6755 109.2987 108.807 110.0442 109.2039 105.4802 112.2781 109.5376 109.1718 110.593 110.1206 104.8693 110.6999 110.296 109.7879 109.9778 110.1138 105.856 110.6356 110.2331 109.7159 110.1456 110.1556 105.8482 118.6564 109.5883 131.7521 119.317 120.973 119.6975 120.0076 120.3168 119.6748 120.0001 120.3031 119.69 120.2372 119.7985 119.9639 120.2591 119.7533 119.9872 119.7981 120.1193 120.0821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">10 10 10 4 4 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 1 1 1 3 3 3 18 18 18 3 3 11 11 19 19 3 3 10 10 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 13 13 5 5 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">4 4 4 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">3 7 18 2 5 1 7 18 1 7 18 1 7 18 10 11 19 10 11 19 10 11 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 12 13 12 13 12 13 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-20.3542 103.1219 -138.3701 -174.3383 5.0952 26.7136 -89.6558 138.5794 152.0221 35.6527 -96.1121 -87.9133 155.7173 23.9524 -23.557 -146.714 90.5241 -149.1057 87.7373 -35.0245 90.9378 -32.2192 -154.9811 -40.9724 -164.3435 80.948 78.5293 -44.8417 -159.5502 -161.2233 75.4057 -39.3028 -158.477 78.245 -36.0642 -42.8127 -166.0907 79.6001 88.9701 -34.3079 -148.6171 12.3005 -168.3658 134.6204 -46.0458 -103.7398 75.5939 -100.7284 77.9812 141.7863 -39.5041 21.8655 -159.4249 54.1358 -67.8128 175.9143 177.0991 55.1506 -61.1224 -67.5642 170.4872 54.2143 55.3262 -66.7485 177.067 178.0101 55.9354 -60.249 -66.5476 171.3777 55.1932 -61.3027 60.8233 177.2156 60.8323 -177.0416 -60.6494 177.1105 -60.7635 55.6287 178.6868 -1.641 -0.0395 179.6326 -178.8167 2.1329 -0.1119 -179.1624 0.0565 179.8374 -179.6178 0.1631 0.2474 -179.5108 179.3037 -0.4545 0.0779 179.7902 -179.7026 0.0097 -0.2302 -179.9426 179.5274 -0.185</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7685 LenP2D= 26022.</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= 192 RedAO= T EigKep= 9.10D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 8 out of a maximum of 192</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="90">0.00272 0.00524 0.00553 0.00620 0.00750 0.01522 0.01779 0.02043 0.02080 0.02090 0.02106 0.02110 0.02114 0.02116 0.02119 0.02160 0.02530 0.03316 0.03679 0.04027 0.04141 0.04383 0.04597 0.04793 0.04873 0.05080 0.05338 0.05603 0.05763 0.06084 0.06222 0.07240 0.07420 0.07646 0.07973 0.08049 0.08096 0.08501 0.09525 0.11777 0.12019 0.13839 0.14945 0.15991 0.15998 0.15998 0.16000 0.16008 0.17665 0.19470 0.21457 0.21965 0.22004 0.23482 0.24384 0.24805 0.25504 0.27490 0.27854 0.28028 0.28715 0.29025 0.29414 0.29994 0.31477 0.31601 0.31978 0.32654 0.32667 0.32760 0.32843 0.32901 0.32905 0.32912 0.32957 0.33034 0.33879 0.34864 0.34892 0.34947 0.35016 0.35040 0.41611 0.41655 0.44527 0.45210 0.45689 0.45881 0.47317 0.99222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.75229653D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00227987 0.00000300 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000184 0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">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 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">2.84626 2.67734 2.34220 2.93268 2.95173 2.91993 2.09462 2.91087 2.08474 2.92527 2.86918 2.09644 2.92409 2.09205 2.09574 2.92532 2.08781 2.09354 2.92155 2.09655 2.09072 2.09697 2.09012 2.67858 2.68108 2.67043 2.07434 2.66699 2.07193 2.67058 2.07074 2.67348 2.07071 2.07054 1.90779 1.78444 1.99116 1.88780 2.03375 1.85966 1.89742 1.81016 1.90573 1.84201 1.99749 1.95997 1.93674 1.78723 2.00049 1.90572 2.00847 1.85684 1.89712 1.98038 1.90366 1.89201 1.93542 1.89162 1.85611 1.93986 1.90877 1.90518 1.94357 1.90362 1.86084 1.93510 1.92806 1.90897 1.90394 1.92797 1.85836 1.92615 1.92044 1.91156 1.91139 1.93065 1.86268 2.12143 1.90509 2.25667 2.09375 2.11623 2.07220 2.10917 2.08550 2.08848 2.10411 2.09179 2.08703 2.09438 2.09280 2.09598 2.09974 2.09069 2.09271 2.08672 2.09840 2.09803 -0.42452 1.71198 -2.48828 -3.09265 0.04916 0.61571 -1.45874 2.59597 2.82694 0.75249 -1.47598 -1.34268 2.86607 0.63759 -0.57731 -2.76452 1.38590 -2.76071 1.33527 -0.79750 1.40199 -0.78522 -2.91799 -0.77071 -2.93761 1.33151 1.30380 -0.86310 -2.87716 -2.87893 1.23735 -0.77671 -2.89277 1.23744 -0.79233 -0.87306 -3.02604 1.22738 1.36720 -0.78578 -2.81555 0.34157 -2.79979 2.52353 -0.61782 -1.65769 1.48413 -1.75975 1.33324 2.45740 -0.73279 0.37768 -2.81251 0.91840 -1.19447 3.04870 3.06796 0.95508 -1.08493 -1.18404 2.98627 0.94626 1.01539 -1.09591 -3.13826 -3.13487 1.03702 -1.00533 -1.08597 3.08591 1.04356 -1.04005 1.07664 3.12490 1.08700 -3.07950 -1.03124 3.12397 -1.04253 1.00573 3.08611 -0.06366 -0.00810 3.12532 -3.08676 0.07910 0.00681 -3.11051 0.00246 3.13737 -3.13094 0.00396 0.00010 -3.13195 3.11749 -0.01456 0.00456 3.13684 -3.13033 0.00195 -0.00584 -3.13812 3.12620 -0.00608</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="202">-0.00003 0.00001 0.00008 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="202">-0.00006 -0.00004 -0.00004 0.00004 0.00011 0.00001 -0.00006 -0.00003 0.00000 0.00001 -0.00006 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00005 0.00007 0.00004 0.00001 -0.00011 0.00002 0.00006 0.00008 -0.00006 -0.00002 -0.00001 -0.00004 -0.00007 -0.00002 -0.00028 0.00035 -0.00010 0.00009 0.00006 0.00004 0.00002 -0.00002 -0.00002 -0.00010 -0.00003 -0.00001 0.00004 0.00004 -0.00004 0.00000 0.00005 -0.00001 -0.00005 -0.00003 0.00004 0.00000 -0.00007 -0.00004 0.00005 0.00004 0.00005 -0.00003 -0.00004 0.00002 0.00003 -0.00012 0.00015 -0.00004 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00028 0.00033 0.00029 -0.00043 -0.00041 -0.00005 -0.00017 -0.00010 -0.00003 -0.00015 -0.00007 0.00007 -0.00005 0.00003 -0.00015 -0.00052 -0.00041 -0.00021 -0.00058 -0.00046 -0.00017 -0.00054 -0.00042 0.00034 0.00030 0.00038 0.00034 0.00030 0.00037 0.00023 0.00018 0.00026 -0.00025 -0.00027 -0.00029 -0.00014 -0.00016 -0.00018 -0.00020 -0.00022 -0.00024 0.00036 0.00038 0.00048 0.00051 0.00074 0.00077 0.00214 0.00181 0.00199 0.00166 0.00183 0.00149 -0.00024 -0.00024 -0.00020 -0.00016 -0.00016 -0.00011 -0.00030 -0.00029 -0.00025 0.00022 0.00024 0.00027 0.00021 0.00023 0.00026 0.00021 0.00023 0.00026 -0.00003 -0.00009 -0.00007 -0.00002 -0.00009 -0.00007 -0.00002 -0.00009 -0.00007 -0.00027 -0.00034 0.00005 -0.00002 0.00033 0.00027 0.00000 -0.00006 -0.00004 -0.00001 0.00002 0.00005 -0.00005 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00003 0.00005 0.00004 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="202">-0.00011 0.00001 0.00009 -0.00002 0.00013 -0.00002 0.00003 0.00007 0.00001 -0.00016 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00008 0.00000 -0.00003 -0.00003 -0.00005 0.00010 0.00002 -0.00003 -0.00008 0.00013 0.00006 -0.00011 0.00003 0.00000 -0.00012 0.00023 -0.00006 0.00000 -0.00003 -0.00006 -0.00008 0.00002 0.00007 0.00005 0.00001 0.00014 -0.00003 -0.00011 -0.00008 0.00006 0.00001 -0.00005 0.00004 0.00002 0.00001 -0.00002 0.00000 0.00011 0.00003 -0.00009 -0.00005 -0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00020 0.00018 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00005 0.00011 0.00007 -0.00002 -0.00008 0.00001 0.00002 -0.00016 -0.00007 -0.00007 -0.00017 -0.00008 -0.00008 0.00004 0.00018 0.00013 0.00011 0.00025 0.00020 0.00004 0.00018 0.00013 -0.00034 -0.00032 -0.00030 -0.00040 -0.00038 -0.00037 -0.00030 -0.00028 -0.00026 0.00050 0.00054 0.00060 0.00045 0.00048 0.00055 0.00038 0.00041 0.00047 -0.00002 -0.00011 -0.00020 -0.00029 -0.00028 -0.00037 0.00191 0.00198 0.00204 0.00211 0.00210 0.00217 0.00033 0.00033 0.00029 0.00023 0.00022 0.00019 0.00031 0.00030 0.00027 -0.00042 -0.00045 -0.00047 -0.00042 -0.00044 -0.00046 -0.00042 -0.00044 -0.00046 0.00005 0.00012 0.00011 0.00007 0.00014 0.00014 0.00007 0.00013 0.00013 -0.00013 -0.00025 -0.00020 -0.00032 0.00007 0.00021 0.00013 0.00027 0.00010 0.00005 0.00022 0.00017 0.00005 0.00001 -0.00009 -0.00013 0.00008 -0.00004 0.00013 0.00002 -0.00015 -0.00004 -0.00011 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="202">-0.00016 -0.00003 0.00005 0.00002 0.00024 0.00000 -0.00003 0.00004 0.00001 -0.00014 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00008 -0.00004 -0.00008 0.00003 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00010 -0.00005 0.00004 0.00001 -0.00004 -0.00001 0.00005 0.00003 0.00000 0.00007 0.00004 -0.00012 -0.00001 -0.00007 -0.00014 -0.00006 0.00029 -0.00010 0.00006 -0.00001 -0.00004 0.00005 0.00005 0.00003 -0.00008 0.00011 -0.00004 -0.00007 -0.00004 0.00003 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00004 -0.00032 0.00033 -0.00002 0.00005 -0.00003 -0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00006 0.00001 -0.00003 0.00001 0.00001 0.00031 0.00037 0.00040 -0.00037 -0.00043 -0.00013 -0.00016 -0.00008 -0.00019 -0.00022 -0.00014 -0.00010 -0.00013 -0.00005 -0.00011 -0.00034 -0.00027 -0.00010 -0.00033 -0.00026 -0.00012 -0.00036 -0.00029 0.00000 -0.00002 0.00007 -0.00006 -0.00009 0.00001 -0.00007 -0.00009 0.00000 0.00026 0.00026 0.00031 0.00032 0.00032 0.00037 0.00018 0.00018 0.00024 0.00034 0.00027 0.00028 0.00021 0.00047 0.00040 0.00406 0.00379 0.00404 0.00377 0.00393 0.00366 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 0.00001 0.00001 0.00002 -0.00020 -0.00021 -0.00020 -0.00021 -0.00021 -0.00020 -0.00021 -0.00021 -0.00020 0.00002 0.00002 0.00004 0.00005 0.00005 0.00007 0.00004 0.00005 0.00007 -0.00040 -0.00059 -0.00016 -0.00034 0.00039 0.00048 0.00012 0.00021 0.00006 0.00004 0.00025 0.00022 0.00000 -0.00001 -0.00008 -0.00010 0.00007 -0.00003 0.00009 -0.00001 -0.00010 0.00000 -0.00008 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="202">2.84609 2.67731 2.34225 2.93270 2.95197 2.91993 2.09459 2.91091 2.08475 2.92512 2.86912 2.09647 2.92409 2.09206 2.09573 2.92528 2.08781 2.09355 2.92152 2.09658 2.09071 2.09698 2.09011 2.67865 2.68104 2.67035 2.07437 2.66703 2.07190 2.67061 2.07073 2.67346 2.07071 2.07054 1.90788 1.78440 1.99119 1.88780 2.03371 1.85965 1.89747 1.81019 1.90572 1.84208 1.99753 1.95986 1.93673 1.78716 2.00035 1.90567 2.00876 1.85674 1.89718 1.98038 1.90362 1.89205 1.93546 1.89165 1.85602 1.93997 1.90873 1.90512 1.94353 1.90364 1.86085 1.93510 1.92809 1.90894 1.90393 1.92800 1.85836 1.92619 1.92043 1.91152 1.91138 1.93066 1.86270 2.12138 1.90510 2.25670 2.09343 2.11656 2.07218 2.10922 2.08547 2.08846 2.10408 2.09180 2.08705 2.09436 2.09280 2.09601 2.09979 2.09063 2.09272 2.08670 2.09841 2.09804 -0.42421 1.71235 -2.48788 -3.09302 0.04873 0.61558 -1.45890 2.59589 2.82675 0.75227 -1.47612 -1.34277 2.86593 0.63754 -0.57742 -2.76486 1.38563 -2.76081 1.33494 -0.79776 1.40186 -0.78558 -2.91827 -0.77071 -2.93763 1.33159 1.30374 -0.86319 -2.87716 -2.87900 1.23726 -0.77671 -2.89251 1.23770 -0.79202 -0.87274 -3.02572 1.22775 1.36738 -0.78560 -2.81531 0.34191 -2.79952 2.52382 -0.61761 -1.65723 1.48453 -1.75569 1.33704 2.46144 -0.72902 0.38161 -2.80885 0.91849 -1.19439 3.04879 3.06803 0.95515 -1.08485 -1.18403 2.98628 0.94627 1.01519 -1.09612 -3.13846 -3.13507 1.03680 -1.00553 -1.08618 3.08570 1.04336 -1.04003 1.07666 3.12494 1.08704 -3.07945 -1.03117 3.12401 -1.04248 1.00580 3.08571 -0.06425 -0.00826 3.12498 -3.08637 0.07958 0.00694 -3.11030 0.00252 3.13741 -3.13070 0.00419 0.00010 -3.13196 3.11740 -0.01466 0.00463 3.13681 -3.13024 0.00194 -0.00594 -3.13812 3.12611 -0.00607</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 0.000010 0.009058 0.002280</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">-1.748636e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">4 10 10 4 5 6 17 7 18 10 11 19 8 20 21 9 22 23 9 24 25 26 27 12 13 14 28 15 29 16 30 16 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.5062 1.4168 1.2394 1.5519 1.562 1.5452 1.1084 1.5404 1.1032 1.548 1.5183 1.1094 1.5474 1.1071 1.109 1.548 1.1048 1.1079 1.546 1.1094 1.1064 1.1097 1.106 1.4174 1.4188 1.4131 1.0977 1.4113 1.0964 1.4132 1.0958 1.4147 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">4 4 4 4 5 5 6 1 1 1 3 3 7 3 3 3 10 10 11 3 3 3 8 8 20 4 4 4 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 1 1 2 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 5 6 17 6 17 17 3 7 18 7 18 18 10 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 2 5 5 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">109.308 102.2411 114.0848 108.1627 116.5254 106.5508 108.7141 103.7143 109.1902 105.5392 114.4477 112.2981 110.967 102.4007 114.6199 109.1899 115.0767 106.3891 108.6968 113.4676 109.0718 108.4039 110.8912 108.3817 106.3472 111.146 109.3644 109.159 111.3583 109.0692 106.6183 110.8733 110.4696 109.3761 109.0879 110.4648 106.4762 110.3601 110.0332 109.5246 109.5146 110.6183 106.7236 121.5488 109.1537 129.2975 119.9632 121.2512 118.7285 120.8468 119.4905 119.6611 120.5569 119.8507 119.578 119.9992 119.9086 120.091 120.3062 119.788 119.9036 119.5603 120.2295 120.208</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">10 10 10 4 4 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 1 1 1 3 3 3 18 18 18 3 3 11 11 19 19 3 3 10 10 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 13 13 5 5 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">4 4 4 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">3 7 18 2 5 1 7 18 1 7 18 1 7 18 10 11 19 10 11 19 10 11 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 12 13 12 13 12 13 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-24.3233 98.0891 -142.5679 -177.1957 2.8165 35.2773 -83.5795 148.7383 161.9715 43.1147 -84.5675 -76.9297 164.2135 36.5313 -33.0773 -158.3951 79.4065 -158.1771 76.5052 -45.6933 80.3279 -44.9899 -167.1883 -44.1586 -168.3128 76.2901 74.7022 -49.452 -164.8492 -164.9508 70.895 -44.5022 -165.7434 70.8999 -45.3973 -50.0227 -173.3794 70.3234 78.3347 -45.022 -161.3192 19.5704 -160.4162 144.5878 -35.3987 -94.9789 85.0346 -100.8261 76.3891 140.7988 -41.9859 21.6397 -161.1451 52.6206 -68.4383 174.6777 175.7812 54.7223 -62.1617 -67.8405 171.1006 54.2166 58.1777 -62.791 -179.809 -179.6147 59.4166 -57.6014 -62.2215 176.8098 59.7918 -59.5905 61.6869 179.0435 62.2804 -176.4422 -59.0856 178.9903 -59.7323 57.6243 176.821 -3.6473 -0.4642 179.0675 -176.8585 4.5319 0.3903 -178.2193 0.1411 179.758 -179.3898 0.2271 0.0055 -179.4475 178.6189 -0.834 0.2613 179.7278 -179.3549 0.1116 -0.3343 -179.8009 179.1179</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.598003"
                                 y3="-1.906191"
                                 z3="-0.086914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.076003"
                                 y3="-2.507638"
                                 z3="1.259519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.991233"
                                 y3="0.328573"
                                 z3="-0.689337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.16856"
                                 y3="-0.682631"
                                 z3="-0.6732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.084268"
                                 y3="-0.147655"
                                 z3="0.476375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.409169"
                                 y3="1.797684"
                                 z3="-0.602854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.366861"
                                 y3="-0.318003"
                                 z3="0.205298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.547184"
                                 y3="2.056026"
                                 z3="0.389254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.749993"
                                 y3="1.157416"
                                 z3="0.080092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.442984"
                                 y3="-1.623875"
                                 z3="0.638541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.374729"
                                 y3="0.090678"
                                 z3="0.199464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.013092"
                                 y3="1.195983"
                                 z3="0.78238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.096394"
                                 y3="-0.759427"
                                 z3="-0.652485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.361472"
                                 y3="1.446737"
                                 z3="0.512959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.444748"
                                 y3="-0.5048"
                                 z3="-0.915029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.079409"
                                 y3="0.598787"
                                 z3="-0.335747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.429341"
                                 y3="0.190705"
                                 z3="-1.648515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.471088"
                                 y3="-0.995903"
                                 z3="-1.691291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.384722"
                                 y3="0.36871"
                                 z3="1.425491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.526687"
                                 y3="2.41479"
                                 z3="-0.338073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.719058"
                                 y3="2.141364"
                                 z3="-1.611258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.226557"
                                 y3="-0.967031"
                                 z3="-0.052852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.132055"
                                 y3="-0.563228"
                                 z3="1.2623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.200312"
                                 y3="1.880324"
                                 z3="1.425722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.846649"
                                 y3="3.120664"
                                 z3="0.346983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.132374"
                                 y3="1.368748"
                                 z3="-0.937328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.584678"
                                 y3="1.386421"
                                 z3="0.770395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.464786"
                                 y3="1.858264"
                                 z3="1.449152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.614175"
                                 y3="-1.628264"
                                 z3="-1.099656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.854206"
                                 y3="2.304001"
                                 z3="0.96928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.003233"
                                 y3="-1.171903"
                                 z3="-1.57068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.130029"
                                 y3="0.793876"
                                 z3="-0.541485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O2/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-3,6-7,11-13H,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,11,3,4,5,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.230900 0.000000 2.392750 3.602933 0.000000 1.471858 3.479097 1.552061 0.000000 2.387705 2.491690 1.551858 2.439671 0.000000 3.744401 4.920362 1.529849 2.594915 2.589294 0.000000 2.395117 4.214166 2.619550 1.529914 3.298169 2.993626 0.000000 4.102054 5.335307 2.562896 2.961825 3.306018 1.531697 2.518278 0.000000 3.747618 5.427883 2.981570 2.540502 3.911239 2.521074 1.529486 1.532916 0.000000 1.392859 1.198331 2.424024 2.363095 1.527809 3.765852 3.231417 4.246348 4.357035 0.000000 3.592580 3.092192 2.538570 3.730207 1.504046 3.362688 4.759173 4.390901 5.235929 2.537038 0.000000 4.839335 4.206755 3.456056 4.809794 2.509566 3.740693 5.618636 4.657289 5.805846 3.742272 1.403210 0.000000 3.909413 3.285419 3.273919 4.265696 2.530588 4.339384 5.547775 5.529450 6.196063 2.976988 1.403316 2.426810 0.000000 6.016508 5.195069 4.652080 6.043379 3.796913 4.911946 6.962717 5.941275 7.130499 4.890635 2.425762 1.397710 2.797471 0.000000 5.298963 4.482015 4.519223 5.621328 3.810185 5.381394 6.905653 6.645467 7.451008 4.333632 2.425215 2.797052 1.397077 2.419624 0.000000 6.210462 5.312439 5.090133 6.386942 4.307311 5.624339 7.521979 6.823555 7.860313 5.132397 2.803555 2.424153 2.424338 1.398125 1.398666 0.000000 2.863798 3.999136 1.120157 2.176887 2.179156 2.153103 3.510617 3.480975 3.866438 2.919505 2.584512 3.589612 2.876485 4.540908 4.003785 4.713673 0.000000 2.040815 4.180944 2.224437 1.107326 3.333948 3.180644 2.204316 3.694419 3.067601 3.152090 4.421077 5.570573 4.690089 6.696564 5.986725 6.876740 2.361906 0.000000 2.989079 2.917737 2.200446 2.948203 1.121484 2.684333 3.294480 2.932075 3.709071 2.143147 2.162432 2.616770 3.427333 4.003602 4.572296 4.804515 3.079479 3.991168 0.000000 4.458887 5.210166 2.165985 3.521658 2.724919 1.108920 3.978693 2.177183 3.485047 4.155911 3.050545 3.031729 4.129778 4.096238 4.962779 4.951161 2.583271 4.152676 2.704950 0.000000 4.326775 5.751245 2.160065 3.009477 3.502907 1.109516 3.473272 2.166823 2.820198 4.568040 4.129836 4.533453 4.887894 5.550368 5.843955 6.134223 2.338766 3.227135 3.760931 1.765647 0.000000 2.791501 4.754767 3.542742 2.168194 4.255586 3.985452 1.107680 3.486348 2.181298 3.901909 5.705858 6.656535 6.354712 7.982769 7.733429 8.457002 4.278474 2.401455 4.327747 5.020668 4.286992 0.000000 2.444840 3.751316 3.031058 2.165350 3.174805 3.467137 1.110190 2.822193 2.177172 2.957220 4.676357 5.458726 5.571497 6.838667 6.928096 7.477249 4.043009 3.057415 2.905680 4.268223 4.191505 1.758015 0.000000 4.121716 4.946053 2.888473 3.312887 3.080844 2.178958 2.771807 1.107004 2.175966 3.998408 4.181801 4.316826 5.454256 5.652838 6.560079 6.646804 3.929642 4.249914 2.362487 2.489507 3.085935 3.794638 2.620267 0.000000 5.197755 6.407215 3.508889 3.995702 4.281285 2.172283 3.480679 1.106761 2.177522 5.326656 5.198328 5.245098 6.362996 6.431978 7.370098 7.402450 4.290693 4.608875 3.846754 2.519878 2.462762 4.332813 3.806616 1.766316 0.000000 4.227466 6.128861 3.318167 2.852102 4.548098 2.776996 2.176404 2.178302 1.107258 5.005073 5.766623 6.383886 6.588461 7.633292 7.805348 8.269711 3.950446 2.986621 4.541793 3.801880 2.622062 2.499406 3.093789 3.094928 2.524233 0.000000 4.527306 6.093019 4.020287 3.493218 4.763772 3.484079 2.169671 2.178307 1.107096 5.121806 6.125312 6.600529 7.160026 7.950548 8.419564 8.769853 4.954562 4.025249 4.370871 4.330535 3.801840 2.518873 2.480568 2.521625 2.491510 1.766694 0.000000 5.090314 4.585388 3.597933 4.915458 2.714696 3.531857 5.443172 4.154323 5.436859 4.052403 2.166608 1.088044 3.415862 2.154815 3.885058 3.407110 3.995499 5.787897 2.374871 2.733104 4.425282 6.529142 5.198989 3.665239 4.625679 6.104352 6.105683 0.000000 3.379494 2.950420 3.284163 3.922393 2.749688 4.596144 5.313230 5.753934 6.158418 2.693186 2.167904 3.417245 1.089667 3.887056 2.155750 3.408914 2.790314 4.176037 3.789441 4.637843 5.057892 5.970526 5.407387 5.765244 6.674132 6.483152 7.142212 4.321414 0.000000 6.969063 6.124616 5.489226 6.920363 4.665313 5.516437 7.720258 6.432396 7.741392 5.831247 3.411630 2.156928 3.886466 1.088998 3.406999 2.159066 5.446801 7.614286 4.682093 4.573147 6.143850 8.777422 7.557427 6.086463 6.779060 8.264098 8.490952 2.477557 4.976037 0.000000 5.840769 5.021688 5.288940 6.255868 4.684782 6.248938 7.628993 7.561007 8.262160 4.985357 3.411239 3.886443 2.156213 3.407445 1.089408 2.160140 4.637938 6.477836 5.532150 5.907949 6.612413 8.371094 7.701207 7.535150 8.308095 8.546587 9.261634 4.974436 2.477444 4.307611 0.000000 7.263843 6.299745 6.140702 7.447605 5.395499 6.616079 8.601808 7.835745 8.909170 6.188413 3.891757 3.410221 3.409987 2.160063 2.160154 1.088205 5.700520 7.893183 5.870455 5.887884 7.061879 9.533376 8.564894 7.667084 8.356477 9.288664 9.820778 4.304598 4.305757 2.488094 2.488614 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0007417 0.3691071 0.3013840</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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>
                     </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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">1.13241 0.85923 0.95542 0.88434 1.10637 1.14739 1.16940 0.26664 0.33398 0.34852 1.13245 0.85919 0.97691 0.82622 1.18282 1.17028 1.05805 0.36519 0.27746 0.31110 1.17431 0.81403 0.72224 0.60569 0.86018 0.88034 0.88516 0.07483 0.02979 0.09654 1.17445 0.81398 0.74532 0.57545 0.88199 0.75205 0.91302 0.01433 0.06994 0.17035 1.17422 0.81393 0.71839 0.69254 0.89509 0.87166 0.90250 0.11571 0.15155 0.15841 1.17426 0.81419 0.72116 0.64868 0.90285 0.86803 0.90176 0.13695 0.11145 0.17278 1.17426 0.81421 0.72534 0.61390 0.89144 0.88749 0.89821 0.15746 0.08866 0.18777 1.17427 0.81426 0.72259 0.62278 0.86547 0.90796 0.89379 0.07240 0.17652 0.15619 1.17427 0.81427 0.72259 0.62196 0.89148 0.85841 0.91864 0.13105 0.05387 0.19401 1.17456 0.81382 0.80164 0.24295 0.78777 0.91947 0.76876 0.11312 0.12946 0.12539 1.17436 0.81390 0.75702 0.36763 0.88600 0.88394 0.83333 -0.16913 -0.12659 0.02045 1.17435 0.81400 0.75251 0.53688 0.92184 0.87722 0.83414 0.11292 0.18837 0.23405 1.17434 0.81399 0.75137 0.54831 0.92025 0.88735 0.82776 0.07441 0.18629 0.20296 1.17438 0.81411 0.75514 0.51770 0.91573 0.88352 0.82352 0.02869 0.16508 0.15895 1.17438 0.81409 0.75575 0.51871 0.91787 0.87735 0.82644 0.04125 0.11456 0.20237 1.17439 0.81414 0.75546 0.52329 0.93245 0.86836 0.82084 0.15251 0.06529 0.14087 0.51249 0.22106 0.51838 0.23199 0.50539 0.23242 0.51360 0.25938 0.51359 0.27809 0.51378 0.25572 0.51085 0.26416 0.51516 0.28888 0.51451 0.26856 0.51415 0.28626 0.51427 0.27484 0.52071 0.24319 0.51837 0.23657 0.51955 0.25107 0.51882 0.25095 0.51917 0.24672</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2420 4.7761 -1.8805</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2811</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8299 -104.9983 -93.9080</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6971 1.7069 8.9653</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4155 -10.7529 0.3374 1.6971 1.7069 8.9653</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.0477 19.0955 -11.5426 -16.9156 4.2201 -15.1325 2.5456 -2.7263 -14.0233 -11.4865</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3278.0413 -1217.5343 -379.0828 -61.7769 17.9201 -0.8153 64.4651 -34.1955 27.2667 -764.5390 -649.7503 -260.8888 42.0069 -17.2639 -4.2345</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.719839"
                                 y3="-2.031558"
                                 z3="-0.177043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.177342"
                                 y3="-2.728027"
                                 z3="0.961692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.053422"
                                 y3="0.198619"
                                 z3="-0.783267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.297433"
                                 y3="-0.716558"
                                 z3="-0.63061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.13548"
                                 y3="-0.293372"
                                 z3="0.380833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.381072"
                                 y3="1.708353"
                                 z3="-0.812751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.323917"
                                 y3="-0.228841"
                                 z3="0.409196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.410437"
                                 y3="2.136576"
                                 z3="0.260261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.681922"
                                 y3="1.260354"
                                 z3="0.184548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.472812"
                                 y3="-1.802327"
                                 z3="0.455143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.337692"
                                 y3="0.028738"
                                 z3="0.204025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.91002"
                                 y3="1.126778"
                                 z3="0.893872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.151715"
                                 y3="-0.714889"
                                 z3="-0.688884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.262265"
                                 y3="1.484061"
                                 z3="0.692092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.502968"
                                 y3="-0.361478"
                                 z3="-0.89139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.063077"
                                 y3="0.741366"
                                 z3="-0.204715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.539006"
                                 y3="-0.07215"
                                 z3="-1.727018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.784488"
                                 y3="-0.925693"
                                 z3="-1.598123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.485123"
                                 y3="0.152873"
                                 z3="1.334437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.441309"
                                 y3="2.284528"
                                 z3="-0.710449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.792967"
                                 y3="1.957799"
                                 z3="-1.811769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.222722"
                                 y3="-0.869814"
                                 z3="0.365236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.898076"
                                 y3="-0.349505"
                                 z3="1.424796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.970973"
                                 y3="2.051302"
                                 z3="1.275381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.666788"
                                 y3="3.203375"
                                 z3="0.117916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.163125"
                                 y3="1.390259"
                                 z3="-0.806882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.421576"
                                 y3="1.581024"
                                 z3="0.941791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.295816"
                                 y3="1.701292"
                                 z3="1.599294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.736084"
                                 y3="-1.585498"
                                 z3="-1.20987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.690079"
                                 y3="2.333377"
                                 z3="1.236503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.122721"
                                 y3="-0.950094"
                                 z3="-1.577068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.113208"
                                 y3="1.012331"
                                 z3="-0.360677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O2/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-3,6-7,11-13H,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,11,3,4,5,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.319716 0.000000 2.405267 3.622832 0.000000 1.506175 3.564540 1.551908 0.000000 2.417170 2.522458 1.561986 2.424076 0.000000 3.808651 5.025810 1.545161 2.598670 2.642546 0.000000 2.483249 4.337049 2.599969 1.540368 3.189216 3.003418 0.000000 4.247528 5.554544 2.585753 2.991119 3.330858 1.547360 2.540044 0.000000 3.849312 5.604021 2.995490 2.547445 3.876835 2.547395 1.548011 1.546018 0.000000 1.416786 1.239440 2.423747 2.384743 1.547986 3.841532 3.256804 4.394010 4.444281 0.000000 3.706552 3.085486 2.592495 3.803448 1.518306 3.353598 4.673226 4.300536 5.168538 2.587235 0.000000 4.929282 4.226854 3.529343 4.839897 2.542461 3.752610 5.428325 4.481908 5.638333 3.801320 1.417442 0.000000 4.121229 3.267304 3.334113 4.449530 2.559928 4.285794 5.605762 5.463054 6.220594 3.062590 1.418767 2.440343 0.000000 6.159248 5.227917 4.738586 6.123929 3.847183 4.886250 6.811156 5.726412 6.966303 4.980692 2.461738 1.413129 2.824145 0.000000 5.529663 4.482662 4.591959 5.817108 3.855061 5.305114 6.950934 6.521882 7.443832 4.438020 2.457768 2.817722 1.411309 2.443639 0.000000 6.413423 5.338176 5.177630 6.539344 4.363649 5.562691 7.475685 6.638464 7.772122 5.242144 2.846512 2.447671 2.451204 1.413209 1.414747 0.000000 2.763344 3.846556 1.108426 2.170124 2.157501 2.171440 3.513359 3.511411 3.912490 2.785627 2.694643 3.782093 2.954795 4.766922 4.137576 4.915118 0.000000 2.091861 4.309698 2.219157 1.103196 3.366503 3.086192 2.192240 3.601527 2.960086 3.213757 4.599026 5.697463 5.023669 6.900378 6.352158 7.183997 2.405689 0.000000 2.929306 2.979493 2.193108 2.811012 1.109389 2.798689 3.010071 2.965766 3.573274 2.143855 2.148463 2.622842 3.435077 4.028347 4.596056 4.837503 3.070187 3.879471 0.000000 4.532963 5.320196 2.175086 3.529602 2.816026 1.107067 3.984979 2.200371 3.514473 4.249939 3.014912 3.072943 3.964939 4.040338 4.753043 4.788174 2.568442 4.072342 2.954223 0.000000 4.311918 5.790610 2.167823 2.966784 3.552821 1.109016 3.472447 2.169456 2.835465 4.584784 4.193533 4.660815 4.895370 5.661193 5.854321 6.193188 2.387529 3.056678 3.855752 1.773876 0.000000 2.812141 4.813448 3.536251 2.173001 4.127721 4.013673 1.104821 3.511948 2.205160 3.865164 5.634855 6.471195 6.462865 7.853190 7.843711 8.460213 4.310866 2.434424 3.994357 5.040442 4.317228 0.000000 2.604502 3.915358 2.928947 2.172601 2.953803 3.397455 1.107855 2.788285 2.178136 2.988784 4.424374 5.057577 5.486487 6.469051 6.807220 7.232079 3.946654 3.079438 2.466352 4.187256 4.125563 1.774282 0.000000 4.340777 5.249347 2.917596 3.376452 3.109140 2.196792 2.789226 1.109445 2.177811 4.215179 4.023162 4.007793 5.339167 5.296109 6.362424 6.349518 3.946389 4.216791 2.411488 2.517497 3.093691 3.798901 2.577929 0.000000 5.328060 6.631934 3.527554 4.007816 4.324799 2.180435 3.506675 1.106362 2.193232 5.475792 5.110928 5.085423 6.262722 6.199950 7.196719 7.173330 4.319757 4.473013 3.942734 2.546217 2.457378 4.367261 3.792675 1.775149 0.000000 4.251490 6.239213 3.330288 2.819673 4.524070 2.800185 2.191940 2.183506 1.109669 5.040211 5.756271 6.312296 6.657535 7.575760 7.864141 8.273697 4.014914 2.808974 4.432163 3.828959 2.636200 2.546633 3.099599 3.094887 2.526196 0.000000 4.647786 6.302250 4.028812 3.501901 4.711545 3.512733 2.182687 2.194949 1.106044 5.222703 6.010246 6.348050 7.151117 7.688508 8.362551 8.602839 4.992983 3.926175 4.205883 4.366616 3.825394 2.525582 2.506249 2.517518 2.527860 1.777933 0.000000 5.117003 4.612633 3.667907 4.871336 2.740792 3.603296 5.146229 3.964693 5.193632 4.088089 2.178524 1.097694 3.436023 2.176494 3.915361 3.440006 4.192377 5.811489 2.374762 2.948335 4.608874 6.211904 4.671718 3.301415 4.489205 5.973815 5.756331 0.000000 3.634433 2.907014 3.338623 4.166516 2.775370 4.552342 5.483202 5.762704 6.276788 2.774618 2.182561 3.436921 1.096419 3.920316 2.172909 3.440861 2.780952 4.584937 3.798577 4.468508 5.037006 6.204880 5.472165 5.757174 6.639397 6.619531 7.250743 4.346059 0.000000 7.093517 6.167062 5.580095 6.974132 4.718780 5.505149 7.513025 6.181268 7.523589 5.919817 3.451246 2.177587 3.919899 1.095786 3.438777 2.179619 5.696857 7.783101 4.711316 4.567426 6.284649 8.580907 7.115975 5.668209 6.512902 8.169315 8.151799 2.502727 5.016016 0.000000 6.104519 5.017207 5.361168 6.493744 4.732540 6.159810 7.740663 7.455566 8.300713 5.096578 3.447723 3.913437 2.174640 3.437234 1.095771 2.178978 4.746048 6.907284 5.561081 5.660758 6.595930 8.568863 7.659210 7.367357 8.137672 8.644402 9.260465 5.011039 2.496920 4.345635 0.000000 7.482614 6.332591 6.234423 7.614429 5.459251 6.547098 8.562610 7.632478 8.815503 6.308049 3.942190 3.442006 3.444045 2.181018 2.182174 1.095683 5.915277 8.225619 5.912139 5.709070 7.120030 9.551388 8.320047 7.344506 8.096793 9.294744 9.640121 4.346105 4.344515 2.514248 2.512326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9384093 0.3729819 0.2979500</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= 189 189 189 189 190 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7684 LenP2D= 25984.</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= 192 RedAO= T EigKep= 9.85D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32.</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">-692.309234327246</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.314732438763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005498111517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.517136819890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202404381128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.505988612623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011148207268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.616622790235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110634177612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630087737521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013464947287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630656853203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000569115682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630759684508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102831305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630766929156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007244648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630923628309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156699154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630923898928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630923874515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630924048096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630924070502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630924071758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630924071850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.630924071853</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">-692.630924072</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">6.897993368270e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.812520865367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.330316381907e+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=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   939524096 MDV=   767739931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739931 LenY=   767702626</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=  18528 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">4.88651815e-01 1.87904820e+00 -7.39833108e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005740864 -0.011666294 -0.008816480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039434786 -0.044754788 0.039652807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001568193 -0.001471254 -0.009830321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004192941 -0.003224761 -0.006265702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005015507 0.005193565 0.004450847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003425075 0.009818973 -0.005456846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009204435 -0.002390616 0.002149957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002033151 0.006892640 0.001750287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008679139 0.004294284 0.003299420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025552579 0.031257429 -0.024779262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007096561 0.000412650 0.008579780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000336116 0.002296481 0.001500652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001719298 -0.004404522 -0.003092274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004859169 0.009191991 0.004155061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003827930 -0.006677100 -0.007047654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009818008 0.002233125 -0.001676068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002137864 -0.001560607 0.008094399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001998257 0.006557410 0.001303021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002740333 -0.003565931 -0.006419932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554913 -0.000965277 -0.001110542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468307 0.000089975 0.000852339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001482882 0.000059691 -0.000698066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002205778 0.002517014 -0.001533100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000490942 -0.001553296 0.001878074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000710077 0.000259492 -0.000496872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001053992 0.000980050 -0.001816711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066237 -0.000585723 0.000115421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003624088 0.002627888 0.004012220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002145770 -0.003788388 -0.001359155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002420880 0.003662848 0.001899728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002427298 -0.002603312 -0.002503561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004972743 0.000866361 -0.000791468</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044754788</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009735034</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640947139585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640982330986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035191400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640982187292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640982494775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640982539337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640982546584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640982547570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640982547578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640982547609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-692.640982548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.891150809142e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.792027625213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.320479997142e+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=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   939524096 MDV=   767739931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739931 LenY=   767702626</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.799238 -18.757242 -10.023690 -9.967070 -9.932716 -9.925786 -9.923369 -9.910700 -9.910371 -9.909422 -9.909117 -9.908817 -9.907936 -9.907852 -9.907843 -9.906490 -1.000307 -0.936029 -0.788986 -0.769294 -0.730237 -0.684964 -0.680998 -0.678091 -0.645093 -0.571423 -0.567339 -0.550825 -0.545144 -0.506175 -0.494244 -0.469126 -0.460623 -0.439253 -0.417133 -0.411572 -0.406924 -0.396874 -0.393330 -0.381121 -0.375615 -0.373681 -0.361712 -0.348152 -0.344010 -0.334679 -0.322486 -0.318735 -0.313119 -0.304780 -0.303772 -0.293812 -0.282904 -0.276908 -0.247133 -0.230898 -0.226540 -0.216770 -0.048150 -0.041751 -0.040988 0.041603 0.065523 0.075041 0.080583 0.087375 0.095822 0.103445 0.107735 0.118521 0.123234 0.128675 0.134494 0.137394 0.145973 0.150014 0.154894 0.160285 0.167837 0.169656 0.180261 0.187604 0.197444 0.201975 0.212217 0.215768 0.221252 0.226180 0.231532 0.238797 0.243482 0.262860 0.267467 0.278497 0.283024 0.287570 0.293006 0.297881 0.306199 0.314243 0.329626 0.335959 0.343425 0.345868 0.355433 0.358907 0.367054 0.371120 0.376416 0.395151 0.397558 0.402243 0.414643 0.418428 0.421889 0.434103 0.442413 0.446263 0.455793 0.459474 0.474209 0.481840 0.489134 0.504462 0.511811 0.515823 0.547134 0.557620 0.595483 0.605330 0.612314 0.624868 0.638138 0.661331 0.664119 0.702947 0.704468 0.748042 0.769503 0.791097 0.812621 0.846425 0.855098 0.866299 0.891053 0.907200 0.912915 0.927541 0.936537 0.967944 0.983967 0.988203 0.997185 1.030163 1.039691 1.050652 1.082283 1.102768 1.105984 1.109445 1.125492 1.129919 1.154070 1.172728 1.180432 1.222680 1.244218 1.259090 1.343331 1.374175 1.401720 1.408018 1.447879 1.516530 1.692512 1.767731 22.318673 22.437845 22.474235 22.534653 22.553128 22.575781 22.593191 22.630701 22.652538 22.655960 22.673390 22.686812 22.708539 22.777130 41.516724 41.563695</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1842.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-18T18:06:12.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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>
                        </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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13248 0.85918 0.95832 0.90067 1.07525 1.12434 1.19269 0.25593 0.32561 0.38944 1.13254 0.85912 0.98034 0.85007 1.17110 1.16873 1.03418 0.36386 0.29326 0.33769 1.17433 0.81404 0.72192 0.61286 0.85252 0.87855 0.88739 0.05811 0.05212 0.09194 1.17449 0.81397 0.74452 0.59008 0.88740 0.72145 0.92093 0.02821 0.05139 0.16592 1.17425 0.81393 0.71816 0.69150 0.88915 0.85961 0.90627 0.12523 0.13943 0.16477 1.17428 0.81421 0.72071 0.65491 0.90885 0.85939 0.89519 0.15292 0.10689 0.15306 1.17428 0.81422 0.72516 0.62199 0.90091 0.87984 0.88804 0.17612 0.09014 0.16060 1.17429 0.81428 0.72213 0.62886 0.86072 0.90394 0.89122 0.08245 0.17142 0.15967 1.17430 0.81428 0.72250 0.63080 0.88568 0.84930 0.92086 0.12427 0.05932 0.19555 1.17466 0.81387 0.80120 0.26833 0.77941 0.90865 0.73865 0.09921 0.12032 0.14694 1.17439 0.81393 0.75518 0.39786 0.87964 0.86794 0.83688 -0.16958 -0.08664 -0.01560 1.17439 0.81403 0.75179 0.55449 0.91464 0.86107 0.83776 0.11962 0.18099 0.22836 1.17438 0.81400 0.75136 0.56551 0.91007 0.87628 0.82827 0.06988 0.18961 0.20820 1.17441 0.81414 0.75473 0.52686 0.90451 0.86974 0.83062 0.02151 0.17811 0.15756 1.17442 0.81412 0.75563 0.52850 0.91109 0.86109 0.83190 0.05567 0.11317 0.19198 1.17442 0.81416 0.75536 0.53597 0.92486 0.85420 0.82284 0.14839 0.08601 0.12653 0.51627 0.22292 0.51880 0.23125 0.51031 0.22514 0.51279 0.25824 0.51326 0.27977 0.51376 0.25586 0.51319 0.26837 0.51419 0.29024 0.51435 0.27051 0.51301 0.28984 0.51407 0.27426 0.51662 0.25619 0.51497 0.24496 0.51616 0.25783 0.51580 0.25772 0.51574 0.25441</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.213898 -0.190882 -0.143780 -0.098354 -0.482305 -0.440412 -0.431301 -0.408987 -0.376856 0.148762 0.545993 -0.437143 -0.387550 -0.232168 -0.237565 -0.242737 0.260814 0.249948 0.264554 0.228964 0.206970 0.230386 0.218440 0.195571 0.215136 0.197149 0.211668 0.227186 0.240063 0.226015 0.226474 0.229845</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.02173655e-01 2.01443230e+00 -5.99175305e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5306 5.1202 -1.5230</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5568</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.4818 -107.5666 -92.7144</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5898 1.8086 7.9010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1058 -12.9790 1.8732 1.5898 1.8086 7.9010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.4320 34.0665 -4.9873 -16.1453 9.9804 -13.8696 1.0715 -2.4279 -9.8466 -12.9859</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3224.9179 -1333.0434 -379.2505 -48.2154 33.1135 17.0378 47.8442 -16.0713 13.2944 -778.2051 -638.6554 -267.4893 39.0760 -10.1985 1.3927</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">-692.6409825</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.952E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.111E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.2569186,-9.6495966,1.3926779,1.1819814,1.3446742,5.8742133</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6021737 2.0144323 -0.5991753</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.7198393"
                        y3="-2.03155753"
                        z3="-0.1770429">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019893 0.000015220 0.000002854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000028223 -0.000070455 0.000034269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003146 0.000016600 -0.000027580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000026551 -0.000056188 0.000005973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013552 -0.000001689 0.000042063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000490 0.000020636 0.000008043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000027826 0.000030399 0.000005140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003768 0.000006226 -0.000003604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003995 -0.000001354 -0.000003361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000043429 0.000111461 -0.000053482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021693 -0.000047284 -0.000043005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009168 0.000022991 -0.000015985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005107 -0.000006806 0.000015896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019746 -0.000009743 0.000007264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006460 0.000008656 0.000011855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003367 -0.000015189 -0.000006818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000285 -0.000002628 0.000004924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000160 0.000012546 -0.000001417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016189 -0.000013244 0.000008231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003163 -0.000007802 -0.000006385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001644 0.000001735 -0.000001346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008086 0.000011071 -0.000007538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001205 -0.000000871 -0.000007481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003008 0.000004194 0.000004503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004297 0.000001110 0.000000002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005936 0.000006160 0.000000231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000011003 0.000002229 0.000004777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003114 -0.000006584 0.000010781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002246 -0.000002662 0.000008072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000031 -0.000008119 -0.000000262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006282 -0.000010250 0.000001536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001009 -0.000010366 0.000001853</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.17734177"
                        y3="-2.7280268"
                        z3="0.96169156"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.05342179"
                        y3="0.19861906"
                        z3="-0.78326652"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.29743332"
                        y3="-0.71655789"
                        z3="-0.63061009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1354799"
                        y3="-0.29337235"
                        z3="0.38083342"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.38107206"
                        y3="1.70835322"
                        z3="-0.81275087"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.32391674"
                        y3="-0.22884108"
                        z3="0.40919641"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.41043706"
                        y3="2.13657585"
                        z3="0.26026116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.68192221"
                        y3="1.26035439"
                        z3="0.18454779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.47281175"
                        y3="-1.80232716"
                        z3="0.45514265"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.337692"
                        y3="0.02873847"
                        z3="0.20402465"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.91002003"
                        y3="1.1267784"
                        z3="0.89387239"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1517151"
                        y3="-0.71488889"
                        z3="-0.68888394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.26226476"
                        y3="1.48406117"
                        z3="0.69209166"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.50296821"
                        y3="-0.36147847"
                        z3="-0.89139044"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.06307698"
                        y3="0.74136558"
                        z3="-0.20471522"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.53900574"
                        y3="-0.07215042"
                        z3="-1.72701827"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.78448766"
                        y3="-0.92569277"
                        z3="-1.59812326"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.48512268"
                        y3="0.1528726"
                        z3="1.33443694"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.44130917"
                        y3="2.28452816"
                        z3="-0.7104489"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.79296678"
                        y3="1.95779896"
                        z3="-1.81176862"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.22272222"
                        y3="-0.86981388"
                        z3="0.36523623"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.89807649"
                        y3="-0.34950516"
                        z3="1.42479637"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97097349"
                        y3="2.05130161"
                        z3="1.27538129"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.66678764"
                        y3="3.20337466"
                        z3="0.11791615"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.16312492"
                        y3="1.39025873"
                        z3="-0.80688212"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.42157575"
                        y3="1.58102366"
                        z3="0.94179141"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.29581604"
                        y3="1.70129202"
                        z3="1.59929393"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.73608378"
                        y3="-1.58549752"
                        z3="-1.20987026"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.69007906"
                        y3="2.33337745"
                        z3="1.2365031"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.12272121"
                        y3="-0.95009354"
                        z3="-1.57706798"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.1132077"
                        y3="1.01233149"
                        z3="-0.3606767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16O2/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-3,6-7,11-13H,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,11,3,4,5,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242035</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jan-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.71984"
                        y3="-2.03156"
                        z3="-0.17704"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.17734"
                        y3="-2.72803"
                        z3="0.96169"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.05342"
                        y3="0.19862"
                        z3="-0.78327"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.29743"
                        y3="-0.71656"
                        z3="-0.63061"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.13548"
                        y3="-0.29337"
                        z3="0.38083"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.38107"
                        y3="1.70835"
                        z3="-0.81275"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.32392"
                        y3="-0.22884"
                        z3="0.4092"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.41044"
                        y3="2.13658"
                        z3="0.26026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.68192"
                        y3="1.26035"
                        z3="0.18455"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.47281"
                        y3="-1.80233"
                        z3="0.45514"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.33769"
                        y3="0.02874"
                        z3="0.20403"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.91002"
                        y3="1.12678"
                        z3="0.89387"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15172"
                        y3="-0.71489"
                        z3="-0.68888"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.26227"
                        y3="1.48406"
                        z3="0.69209"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.50297"
                        y3="-0.36148"
                        z3="-0.89139"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.06308"
                        y3="0.74137"
                        z3="-0.20472"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.53901"
                        y3="-0.07215"
                        z3="-1.72702"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.78449"
                        y3="-0.92569"
                        z3="-1.59812"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.48512"
                        y3="0.15287"
                        z3="1.33444"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.44131"
                        y3="2.28453"
                        z3="-0.71045"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.79297"
                        y3="1.9578"
                        z3="-1.81177"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.22272"
                        y3="-0.86981"
                        z3="0.36524"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.89808"
                        y3="-0.34951"
                        z3="1.4248"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97097"
                        y3="2.0513"
                        z3="1.27538"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.66679"
                        y3="3.20338"
                        z3="0.11792"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.16312"
                        y3="1.39026"
                        z3="-0.80688"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.42158"
                        y3="1.58102"
                        z3="0.94179"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.29582"
                        y3="1.70129"
                        z3="1.59929"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.73608"
                        y3="-1.5855"
                        z3="-1.20987"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.69008"
                        y3="2.33338"
                        z3="1.2365"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.12272"
                        y3="-0.95009"
                        z3="-1.57707"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.11321"
                        y3="1.01233"
                        z3="-0.36068"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C14H16O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16O2/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-3,6-7,11-13H,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,11,3,4,5,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29790.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=000242035-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000242035</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000135 0.000028 0.024533 0.008074</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">-1.028727e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1089.7915598349</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.719839"
                                 y3="-2.031558"
                                 z3="-0.177043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.177342"
                                 y3="-2.728027"
                                 z3="0.961692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.053422"
                                 y3="0.198619"
                                 z3="-0.783267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.297433"
                                 y3="-0.716558"
                                 z3="-0.63061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.13548"
                                 y3="-0.293372"
                                 z3="0.380833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.381072"
                                 y3="1.708353"
                                 z3="-0.812751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.323917"
                                 y3="-0.228841"
                                 z3="0.409196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.410437"
                                 y3="2.136576"
                                 z3="0.260261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.681922"
                                 y3="1.260354"
                                 z3="0.184548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.472812"
                                 y3="-1.802327"
                                 z3="0.455143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.337692"
                                 y3="0.028738"
                                 z3="0.204025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.91002"
                                 y3="1.126778"
                                 z3="0.893872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.151715"
                                 y3="-0.714889"
                                 z3="-0.688884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.262265"
                                 y3="1.484061"
                                 z3="0.692092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.502968"
                                 y3="-0.361478"
                                 z3="-0.89139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.063077"
                                 y3="0.741366"
                                 z3="-0.204715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.539006"
                                 y3="-0.07215"
                                 z3="-1.727018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.784488"
                                 y3="-0.925693"
                                 z3="-1.598123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.485123"
                                 y3="0.152873"
                                 z3="1.334437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.441309"
                                 y3="2.284528"
                                 z3="-0.710449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.792967"
                                 y3="1.957799"
                                 z3="-1.811769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.222722"
                                 y3="-0.869814"
                                 z3="0.365236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.898076"
                                 y3="-0.349505"
                                 z3="1.424796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.970973"
                                 y3="2.051302"
                                 z3="1.275381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.666788"
                                 y3="3.203375"
                                 z3="0.117916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.163125"
                                 y3="1.390259"
                                 z3="-0.806882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.421576"
                                 y3="1.581024"
                                 z3="0.941791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.295816"
                                 y3="1.701292"
                                 z3="1.599294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.736084"
                                 y3="-1.585498"
                                 z3="-1.20987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.690079"
                                 y3="2.333377"
                                 z3="1.236503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.122721"
                                 y3="-0.950094"
                                 z3="-1.577068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.113208"
                                 y3="1.012331"
                                 z3="-0.360677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O2/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-3,6-7,11-13H,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,11,3,4,5,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.319716 0.000000 2.405267 3.622833 0.000000 1.506175 3.564540 1.551907 0.000000 2.417170 2.522459 1.561986 2.424076 0.000000 3.808651 5.025810 1.545160 2.598670 2.642545 0.000000 2.483250 4.337049 2.599969 1.540368 3.189216 3.003418 0.000000 4.247529 5.554545 2.585753 2.991119 3.330858 1.547360 2.540044 0.000000 3.849312 5.604021 2.995490 2.547444 3.876834 2.547395 1.548010 1.546018 0.000000 1.416786 1.239440 2.423748 2.384742 1.547986 3.841532 3.256804 4.394010 4.444280 0.000000 3.706552 3.085486 2.592495 3.803448 1.518306 3.353598 4.673226 4.300537 5.168538 2.587235 0.000000 4.929282 4.226854 3.529343 4.839896 2.542460 3.752610 5.428325 4.481908 5.638333 3.801319 1.417441 0.000000 4.121229 3.267304 3.334113 4.449530 2.559928 4.285794 5.605762 5.463054 6.220594 3.062591 1.418767 2.440342 0.000000 6.159248 5.227917 4.738586 6.123929 3.847184 4.886250 6.811157 5.726413 6.966303 4.980692 2.461738 1.413129 2.824145 0.000000 5.529663 4.482662 4.591959 5.817108 3.855061 5.305114 6.950933 6.521881 7.443831 4.438020 2.457768 2.817721 1.411309 2.443638 0.000000 6.413423 5.338177 5.177631 6.539344 4.363649 5.562691 7.475685 6.638463 7.772122 5.242144 2.846512 2.447670 2.451204 1.413209 1.414747 0.000000 2.763344 3.846557 1.108425 2.170124 2.157500 2.171440 3.513359 3.511410 3.912489 2.785628 2.694643 3.782092 2.954795 4.766922 4.137576 4.915118 0.000000 2.091861 4.309698 2.219157 1.103196 3.366503 3.086192 2.192240 3.601527 2.960085 3.213757 4.599026 5.697463 5.023669 6.900378 6.352158 7.183997 2.405689 0.000000 2.929306 2.979494 2.193109 2.811012 1.109390 2.798689 3.010071 2.965766 3.573273 2.143856 2.148463 2.622842 3.435077 4.028348 4.596056 4.837503 3.070187 3.879471 0.000000 4.532964 5.320197 2.175086 3.529602 2.816025 1.107067 3.984979 2.200371 3.514474 4.249939 3.014912 3.072943 3.964939 4.040338 4.753042 4.788174 2.568441 4.072342 2.954223 0.000000 4.311919 5.790610 2.167823 2.966784 3.552821 1.109017 3.472447 2.169456 2.835465 4.584784 4.193534 4.660816 4.895370 5.661194 5.854321 6.193188 2.387529 3.056679 3.855752 1.773876 0.000000 2.812141 4.813448 3.536251 2.173001 4.127720 4.013673 1.104821 3.511948 2.205160 3.865163 5.634855 6.471195 6.462865 7.853190 7.843711 8.460213 4.310865 2.434424 3.994357 5.040442 4.317228 0.000000 2.604502 3.915358 2.928947 2.172601 2.953802 3.397455 1.107855 2.788285 2.178136 2.988783 4.424373 5.057576 5.486487 6.469051 6.807219 7.232078 3.946653 3.079437 2.466352 4.187255 4.125563 1.774282 0.000000 4.340778 5.249347 2.917596 3.376452 3.109139 2.196791 2.789227 1.109445 2.177811 4.215179 4.023162 4.007792 5.339167 5.296109 6.362424 6.349518 3.946388 4.216792 2.411487 2.517496 3.093691 3.798902 2.577929 0.000000 5.328061 6.631935 3.527554 4.007816 4.324799 2.180435 3.506675 1.106363 2.193232 5.475793 5.110929 5.085424 6.262722 6.199951 7.196719 7.173330 4.319757 4.473013 3.942734 2.546218 2.457378 4.367261 3.792675 1.775150 0.000000 4.251491 6.239214 3.330288 2.819673 4.524069 2.800185 2.191940 2.183506 1.109669 5.040211 5.756271 6.312296 6.657535 7.575760 7.864141 8.273697 4.014913 2.808974 4.432163 3.828959 2.636200 2.546634 3.099599 3.094887 2.526196 0.000000 4.647787 6.302251 4.028812 3.501901 4.711545 3.512733 2.182687 2.194949 1.106044 5.222703 6.010246 6.348050 7.151117 7.688509 8.362551 8.602839 4.992983 3.926175 4.205883 4.366617 3.825394 2.525582 2.506250 2.517518 2.527860 1.777933 0.000000 5.117003 4.612633 3.667907 4.871335 2.740792 3.603296 5.146230 3.964693 5.193632 4.088089 2.178524 1.097694 3.436023 2.176494 3.915360 3.440006 4.192376 5.811489 2.374762 2.948335 4.608875 6.211904 4.671718 3.301414 4.489205 5.973815 5.756331 0.000000 3.634433 2.907014 3.338624 4.166516 2.775370 4.552342 5.483202 5.762704 6.276788 2.774618 2.182561 3.436921 1.096419 3.920316 2.172909 3.440862 2.780953 4.584938 3.798578 4.468508 5.037007 6.204880 5.472164 5.757175 6.639398 6.619531 7.250744 4.346059 0.000000 7.093517 6.167062 5.580095 6.974132 4.718780 5.505149 7.513025 6.181268 7.523589 5.919817 3.451246 2.177587 3.919899 1.095785 3.438776 2.179618 5.696857 7.783101 4.711316 4.567425 6.284649 8.580907 7.115975 5.668208 6.512902 8.169315 8.151800 2.502727 5.016016 0.000000 6.104518 5.017207 5.361168 6.493743 4.732540 6.159810 7.740663 7.455566 8.300712 5.096578 3.447723 3.913437 2.174639 3.437235 1.095772 2.178978 4.746048 6.907284 5.561081 5.660758 6.595930 8.568863 7.659209 7.367357 8.137672 8.644402 9.260465 5.011039 2.496920 4.345635 0.000000 7.482614 6.332591 6.234423 7.614428 5.459251 6.547098 8.562610 7.632478 8.815503 6.308049 3.942190 3.442006 3.444046 2.181019 2.182173 1.095683 5.915278 8.225619 5.912139 5.709070 7.120030 9.551388 8.320047 7.344506 8.096793 9.294745 9.640121 4.346106 4.344515 2.514248 2.512326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16O2</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="1.598535"
                                 y3="2.048036"
                                 z3="0.227304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.289055"
                                 y3="2.758149"
                                 z3="-0.918918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.926619"
                                 y3="-0.188718"
                                 z3="0.802426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.172064"
                                 y3="0.72773"
                                 z3="0.670495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.018394"
                                 y3="0.316891"
                                 z3="-0.363458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.253651"
                                 y3="-1.698801"
                                 z3="0.817291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.20694"
                                 y3="0.251618"
                                 z3="-0.366367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.291695"
                                 y3="-2.115043"
                                 z3="-0.252068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.562727"
                                 y3="-1.240174"
                                 z3="-0.155872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.35669"
                                 y3="1.826486"
                                 z3="-0.417691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.456259"
                                 y3="-0.006729"
                                 z3="-0.202462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.023165"
                                 y3="-1.096598"
                                 z3="-0.90953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.277413"
                                 y3="0.726888"
                                 z3="0.692196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.377108"
                                 y3="-1.455715"
                                 z3="-0.722974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.63037"
                                 y3="0.371634"
                                 z3="0.879531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.185084"
                                 y3="-0.723079"
                                 z3="0.17568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.40453"
                                 y3="0.071389"
                                 z3="1.744962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.651202"
                                 y3="0.925598"
                                 z3="1.64431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.375754"
                                 y3="-0.118512"
                                 z3="-1.319211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.314621"
                                 y3="-2.27345"
                                 z3="0.700674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.657262"
                                 y3="-1.95982"
                                 z3="1.816734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.105509"
                                 y3="0.891743"
                                 z3="-0.307679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.789489"
                                 y3="0.384058"
                                 z3="-1.38398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.860609"
                                 y3="-2.017992"
                                 z3="-1.269719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.54661"
                                 y3="-3.18349"
                                 z3="-0.119861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.035735"
                                 y3="-1.381596"
                                 z3="0.837923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.308501"
                                 y3="-1.552392"
                                 z3="-0.91064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.403323"
                                 y3="-1.663195"
                                 z3="-1.616423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.865867"
                                 y3="1.591329"
                                 z3="1.226526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.800639"
                                 y3="-2.298592"
                                 z3="-1.280582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.255594"
                                 y3="0.95256"
                                 z3="1.566798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.236526"
                                 y3="-0.995461"
                                 z3="0.319894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O2/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-3,6-7,11-13H,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,11,3,4,5,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9384092 0.3729819 0.2979500</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= 8256 NPrTT= 42000 LenC2= 7684 LenP2D= 25984.</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= 192 RedAO= T EigKep= 9.85D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32.</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">-692.328728724000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.287826947616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040901776383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.501978878975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214151931359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.443560599221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058418279754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.605723326009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162162726787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640269059018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034545733009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640623374344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354315326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640827559810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204185466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640849900201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022340390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640852405203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002505002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640983605219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131200016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640983840885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640983814597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640983873270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640983887020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640983887569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640983887616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.640983887610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-692.640983888</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">6.891150459614e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.792027564679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.320479974995e+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=175378918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131830 IEndB=      131830 NGot=   939524096 MDV=   767739611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739611 LenY=   767702306</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=  18528 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523580 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=175256520.</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= 18528 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 2.61D+02 6.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 8.80D+01 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 2.80D-01 6.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 1.07D-04 7.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 2.50D-08 1.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 1.94D-12 1.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 7.09D-16 2.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 450 with 99 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 145.05 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">187.171 2.329 137.224 -2.572 12.072 110.745</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">305.170 5.445 250.515 -0.584 37.237 213.019</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">PT2081S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-18T18:15:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.79924 -18.75724 -10.02369 -9.96707 -9.93272 -9.92579 -9.92337 -9.91070 -9.91037 -9.90942 -9.90912 -9.90882 -9.90794 -9.90785 -9.90784 -9.90649 -1.00031 -0.93603 -0.78899 -0.76929 -0.73024 -0.68496 -0.68100 -0.67809 -0.64509 -0.57142 -0.56734 -0.55083 -0.54514 -0.50617 -0.49424 -0.46912 -0.46062 -0.43925 -0.41713 -0.41157 -0.40692 -0.39687 -0.39333 -0.38112 -0.37562 -0.37368 -0.36171 -0.34815 -0.34401 -0.33468 -0.32249 -0.31873 -0.31312 -0.30478 -0.30377 -0.29381 -0.28290 -0.27691 -0.24713 -0.23090 -0.22654 -0.21677</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.04815 -0.04175 -0.04099 0.04160 0.06552 0.07504 0.08058 0.08738 0.09582 0.10345 0.10773 0.11852 0.12323 0.12867 0.13449 0.13739 0.14597 0.15001 0.15489 0.16028 0.16784 0.16966 0.18026 0.18760 0.19744 0.20198 0.21221 0.21577 0.22125 0.22618 0.23153 0.23879 0.24348 0.26286 0.26746 0.27849 0.28302 0.28756 0.29300 0.29788 0.30620 0.31424 0.32963 0.33596 0.34342 0.34587 0.35543 0.35891 0.36705 0.37112 0.37642 0.39515 0.39755 0.40224 0.41464 0.41843 0.42189 0.43410 0.44241 0.44626 0.45579 0.45948 0.47420 0.48184 0.48913 0.50446 0.51181 0.51582 0.54713 0.55762 0.59548 0.60533 0.61231 0.62487 0.63814 0.66133 0.66412 0.70295 0.70447 0.74804 0.76951 0.79109 0.81262 0.84642 0.85509 0.86629 0.89105 0.90720 0.91291 0.92754 0.93653 0.96794 0.98397 0.98820 0.99718 1.03016 1.03969 1.05065 1.08228 1.10277 1.10598 1.10944 1.12549 1.12992 1.15407 1.17273 1.18043 1.22268 1.24422 1.25909 1.34333 1.37417 1.40172 1.40802 1.44788 1.51653 1.69251 1.76773 22.31867 22.43784 22.47423 22.53465 22.55313 22.57578 22.59319 22.63070 22.65254 22.65596 22.67339 22.68681 22.70854 22.77713 41.51672 41.56369</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.213901 -0.190880 -0.143722 -0.098333 -0.482400 -0.440436 -0.431352 -0.408985 -0.376854 0.148767 0.546009 -0.437151 -0.387555 -0.232168 -0.237563 -0.242729 0.260807 0.249952 0.264584 0.228968 0.206969 0.230392 0.218455 0.195577 0.215138 0.197154 0.211668 0.227185 0.240072 0.226016 0.226474 0.229842</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.213901 -0.190880 0.117085 0.151619 -0.217816 -0.004499 0.017496 0.001730 0.031969 0.148767 0.546009 -0.209966 -0.147483 -0.006152 -0.011089 -0.012888</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.96754154e-01 -2.02136579e+00 5.80948191e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.87171410e+02 2.32933496e+00 1.37224224e+02 -2.57227374e+00 1.20719405e+01 1.10744761e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-16.0409 -4.8811 -0.0010 -0.0006 -0.0004 8.2318 37.1391 47.5947 74.4522</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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