<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288135</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.1191"
                        y3="-1.40706"
                        z3="-0.02725"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.47014"
                        y3="-0.40569"
                        z3="0.0232"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.06743"
                        y3="0.53901"
                        z3="-0.05689"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.64056"
                        y3="1.92744"
                        z3="-0.14361"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.05179"
                        y3="2.01133"
                        z3="0.45088"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.90693"
                        y3="-0.56167"
                        z3="-0.0288"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.96885"
                        y3="0.95845"
                        z3="-0.16597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.35823"
                        y3="0.35365"
                        z3="-0.03415"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.38737"
                        y3="-0.43783"
                        z3="-0.06107"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.88617"
                        y3="-0.97153"
                        z3="0.02119"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.36431"
                        y3="-1.88441"
                        z3="0.03424"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.01313"
                        y3="-2.08767"
                        z3="0.0573"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.27478"
                        y3="1.44907"
                        z3="-0.0644"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.29121"
                        y3="-1.17211"
                        z3="0.03902"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.63463"
                        y3="1.25848"
                        z3="-0.04803"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.13616"
                        y3="-0.07517"
                        z3="0.00318"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.44475"
                        y3="0.66489"
                        z3="-0.00962"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.98464"
                        y3="2.66419"
                        z3="0.36537"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.66008"
                        y3="2.23225"
                        z3="-1.21375"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.00404"
                        y3="1.87018"
                        z3="1.55027"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.47153"
                        y3="3.02292"
                        z3="0.29038"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.15785"
                        y3="1.17581"
                        z3="-1.23835"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.97012"
                        y3="0.97707"
                        z3="0.31208"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.0711"
                        y3="-2.72137"
                        z3="0.06131"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.40412"
                        y3="-3.09207"
                        z3="0.10294"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.87497"
                        y3="2.46588"
                        z3="-0.09844"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.70194"
                        y3="-2.17869"
                        z3="0.08032"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.31502"
                        y3="2.10308"
                        z3="-0.07209"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.38948"
                        y3="0.10456"
                        z3="0.01554"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.34401"
                        y3="1.29927"
                        z3="0.87534"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.35403"
                        y3="1.23476"
                        z3="-0.93844"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C15H14O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H14O2/c1-17-11-6-8-12-10(9-11)5-7-14-13(12)3-2-4-15(14)16/h5-9H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,4,7,12,15,11,13,14,10,16,8,3,6,9,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OC3CCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s1s6s7;s8;s6;s10s11;s8;s10;s13;s2s14s15;s2;s4;s4;s5;s5;s7;s7;s11;s12;s13;s14;s15;s17;s17;s17;/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-13005.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=000288135.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288135</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">9 16 17 4 6 8 5 18 19 7 20 21 9 11 9 22 23 10 13 12 14 12 24 25 15 26 16 27 16 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2149 1.3745 1.4481 1.5046 1.3846 1.4378 1.5336 1.11 1.1129 1.5264 1.1094 1.1069 1.486 1.4311 1.5161 1.1104 1.1097 1.4275 1.4286 1.4338 1.4194 1.3666 1.0958 1.0886 1.3732 1.0931 1.3851 1.0879 1.4258 1.0848 1.0987 1.0935 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">16 4 4 6 3 3 3 5 5 18 4 4 4 7 7 20 3 3 9 5 5 5 9 9 22 3 3 10 1 1 6 8 8 12 6 6 12 10 10 11 8 8 15 10 10 16 13 13 16 2 2 14 2 2 2 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">17 6 8 8 5 18 19 18 19 19 7 20 21 20 21 21 9 11 11 9 22 23 22 23 23 10 13 13 6 7 7 12 14 14 12 24 24 11 25 25 15 26 26 16 27 27 16 28 28 14 15 15 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">118.3645 120.2512 119.8397 119.8936 112.2511 111.1606 108.3519 109.2511 109.9758 105.6343 111.0053 109.7278 110.0427 109.7884 110.1181 106.0376 122.5058 120.3816 117.1125 112.1389 110.9468 110.8806 108.2026 109.372 105.0214 119.1416 122.4766 118.3818 122.2066 120.3736 117.4096 119.4492 119.8508 120.7 120.8716 117.5471 121.5812 120.26 118.614 121.126 121.9141 118.6362 119.4495 119.4474 120.3269 120.2258 118.593 120.8473 120.5597 113.6557 124.5321 121.8122 101.6043 110.3985 110.4079 110.8889 110.8897 112.1751</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">17 17 16 16 16 6 6 6 8 8 8 4 4 8 8 4 4 6 6 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 11 11 3 3 9 9 5 5 22 22 23 23 3 3 13 13 3 3 10 10 8 8 14 14 8 8 12 12 6 6 24 24 8 8 26 26 10 10 27 27 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">16 16 17 17 17 4 4 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">14 15 29 30 31 5 18 19 5 18 19 9 11 9 11 10 13 10 13 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 1 7 1 7 12 24 12 24 1 6 1 6 1 6 12 14 12 14 15 26 15 26 11 25 11 25 16 27 16 27 10 25 10 25 16 28 16 28 2 15 2 15 2 14 2 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-179.9419 -0.0027 -179.9563 62.352 -62.2597 26.8847 149.593 -94.7571 -154.5466 -31.8383 83.8116 -0.9292 179.098 -179.4971 0.53 -178.7491 1.2733 -0.1753 179.8472 -52.9898 68.5405 -175.1488 -176.7704 -55.24 61.0707 67.7191 -170.7505 -54.4399 53.7302 -67.3909 176.3101 -67.7646 171.1143 54.8153 175.8453 54.7242 -61.5748 -179.5024 1.6511 0.4713 -178.3752 -0.5145 179.5881 179.5112 -0.3862 152.7311 -28.4002 -84.5803 94.2885 29.3 -151.8313 -0.2026 179.7554 179.7759 -0.2662 -179.7131 0.4761 0.3091 -179.5016 0.2252 -179.786 -179.7324 0.2564 0.039 -179.9514 179.9964 0.006 0.1281 -179.8605 -179.9787 0.0327 -0.1169 179.9663 179.6923 -0.2244 -179.8973 0.1617 0.0931 -179.8479 179.9411 -0.1244 -0.1419 179.7926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7672 LenP2D= 25707.</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= 198 RedAO= T EigKep= 2.89D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 184</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="87">0.00177 0.00661 0.01051 0.01174 0.01339 0.01608 0.01676 0.01716 0.01723 0.01916 0.01942 0.02003 0.02026 0.02028 0.02052 0.02065 0.02117 0.02193 0.02223 0.02665 0.03326 0.03809 0.04528 0.05067 0.05682 0.06186 0.07954 0.08034 0.09242 0.09471 0.09987 0.10318 0.10619 0.12222 0.15690 0.15999 0.16000 0.16000 0.16026 0.16045 0.16181 0.16731 0.18901 0.20017 0.22040 0.22576 0.23443 0.23819 0.24509 0.24739 0.24879 0.24995 0.25908 0.27868 0.28643 0.29158 0.31118 0.32011 0.32127 0.32307 0.32574 0.32645 0.32685 0.32750 0.32942 0.33843 0.34151 0.34412 0.34414 0.34681 0.35018 0.35107 0.35624 0.36813 0.38264 0.39246 0.39583 0.40669 0.41312 0.42422 0.42989 0.45229 0.47333 0.50099 0.50818 0.53255 0.82417</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27884730D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00065227 0.00000033</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000150 0.00000148</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.39822 2.64761 2.77028 2.88251 2.67211 2.73063 2.91744 2.08875 2.10043 2.91294 2.09295 2.08984 2.82476 2.72061 2.88572 2.09958 2.08581 2.74723 2.70920 2.71955 2.69032 2.61755 2.06873 2.07100 2.64025 2.06783 2.64875 2.06859 2.70618 2.06705 2.07812 2.09212 2.09207 2.06196 2.09972 2.10569 2.07775 1.96698 1.92375 1.90452 1.90513 1.90648 1.85347 1.93360 1.90934 1.91684 1.90838 1.92447 1.87005 2.12841 2.10442 2.04993 1.94659 1.91238 1.96384 1.88067 1.89068 1.86614 2.09130 2.14148 2.05037 2.12135 2.11231 2.04922 2.07926 2.09290 2.11102 2.11226 2.04410 2.12681 2.10091 2.07457 2.10766 2.13042 2.08878 2.06392 2.10873 2.09907 2.07538 2.08873 2.08722 2.10723 2.02353 2.16450 2.09515 1.83167 1.94481 1.94408 1.91272 1.91293 1.91581 3.13252 -0.00688 -3.14017 1.07430 -1.07159 0.38235 2.51547 -1.73875 -2.76750 -0.63438 1.39459 0.05585 -3.11789 -3.07762 0.03183 3.12091 -0.02940 -0.02884 3.10404 -0.89689 1.20823 -3.02708 -3.04046 -0.93534 1.11254 1.22310 -2.95497 -0.90709 0.98528 -1.09552 3.11413 -1.12040 3.08198 1.00845 3.11101 1.03020 -1.04334 -3.12968 0.03803 0.04309 -3.07237 -0.01253 3.13539 3.09833 -0.03694 2.60692 -0.56066 -1.57673 1.53888 0.43638 -2.73120 0.00680 -3.13900 -3.12652 0.01086 -3.13816 -0.00871 -0.00509 3.12436 0.01283 -3.13896 -3.12450 0.00689 -0.00801 3.13765 3.12929 -0.00823 -0.01028 -3.14148 3.12469 -0.00651 -0.00368 3.13642 -3.13331 0.00680 -3.14047 -0.00097 -0.00289 3.13661 -3.13701 0.00686 0.00610 -3.13322</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00010 0.00003 -0.00001 -0.00001 0.00000 -0.00008 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00012 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00004 0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">-0.00008 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00003 0.00000 -0.00007 -0.00002 0.00002 0.00033 0.00001 0.00010 -0.00001 0.00002 -0.00001 0.00003 0.00005 -0.00002 0.00006 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00005 0.00004 0.00008 0.00002 0.00007 0.00007 -0.00019 -0.00004 0.00010 -0.00006 0.00003 0.00010 -0.00013 -0.00009 0.00005 0.00004 0.00015 0.00000 -0.00002 -0.00004 -0.00018 0.00010 0.00013 0.00010 -0.00023 -0.00001 0.00011 -0.00002 -0.00024 -0.00002 0.00017 0.00002 -0.00001 0.00000 -0.00001 0.00022 -0.00021 0.00004 0.00004 -0.00008 -0.00005 -0.00001 0.00006 -0.00004 -0.00002 0.00006 -0.00008 0.00012 -0.00004 0.00003 -0.00006 0.00003 0.00012 0.00003 -0.00015 0.00018 -0.00008 -0.00010 0.00002 -0.00004 -0.00002 0.00006 0.00005 -0.00007 0.00006 -0.00001 0.00020 0.00014 0.00027 -0.00009 -0.00012 -0.00008 -0.00016 -0.00019 -0.00015 -0.00033 -0.00030 -0.00026 -0.00022 0.00027 0.00035 0.00020 0.00028 0.00018 0.00023 0.00033 0.00010 0.00015 0.00025 0.00007 0.00012 0.00022 0.00005 0.00028 0.00000 -0.00001 0.00022 -0.00006 0.00000 0.00023 -0.00005 0.00040 0.00055 0.00036 0.00051 0.00006 -0.00003 0.00010 0.00001 -0.00018 -0.00034 -0.00020 -0.00036 -0.00014 -0.00029 -0.00001 -0.00002 -0.00008 -0.00010 0.00001 0.00000 0.00008 0.00008 -0.00016 -0.00025 -0.00014 -0.00023 0.00001 -0.00002 -0.00001 -0.00003 0.00013 0.00022 0.00023 0.00032 0.00002 0.00015 0.00002 0.00015 0.00002 0.00009 0.00005 0.00012 -0.00003 -0.00011 -0.00017 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00013 0.00010 0.00001 -0.00004 0.00002 -0.00021 0.00006 0.00003 -0.00002 0.00007 -0.00002 -0.00002 0.00014 0.00000 0.00002 0.00000 -0.00006 0.00002 -0.00007 -0.00003 -0.00001 0.00006 -0.00002 0.00000 0.00003 0.00005 -0.00001 0.00002 0.00007 -0.00002 -0.00005 0.00002 0.00002 0.00012 0.00014 -0.00010 -0.00003 -0.00003 -0.00014 -0.00005 0.00010 0.00007 0.00006 0.00005 -0.00003 -0.00005 -0.00006 0.00000 0.00009 -0.00007 0.00003 0.00004 -0.00016 -0.00007 0.00006 -0.00017 0.00014 0.00022 0.00008 -0.00012 0.00004 -0.00004 0.00009 -0.00005 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00002 0.00001 0.00001 -0.00005 0.00009 -0.00004 0.00006 -0.00009 0.00003 0.00007 -0.00018 0.00011 -0.00011 0.00021 -0.00010 -0.00008 0.00010 0.00012 -0.00001 -0.00002 -0.00010 -0.00025 -0.00006 0.00027 0.00028 0.00026 -0.00034 -0.00033 -0.00036 -0.00035 -0.00034 -0.00037 -0.00014 -0.00017 -0.00013 -0.00016 0.00022 0.00024 0.00021 0.00023 0.00021 0.00014 0.00020 0.00033 0.00027 0.00033 0.00017 0.00010 0.00016 0.00033 0.00069 0.00043 0.00038 0.00074 0.00048 0.00030 0.00067 0.00040 0.00064 0.00071 0.00067 0.00074 0.00001 0.00005 -0.00002 0.00001 -0.00066 -0.00073 -0.00096 -0.00103 -0.00072 -0.00079 -0.00012 0.00000 -0.00014 -0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00003 -0.00003 -0.00015 -0.00015 0.00005 0.00000 0.00018 0.00012 0.00008 0.00009 0.00005 0.00005 0.00001 0.00005 -0.00002 0.00001 0.00012 -0.00006 0.00018 0.00000 -0.00017 0.00002 -0.00021 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">0.00006 0.00007 0.00000 -0.00002 -0.00001 -0.00020 0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00047 0.00000 0.00011 0.00000 -0.00004 0.00001 -0.00005 0.00002 -0.00002 0.00013 -0.00002 0.00002 0.00003 0.00003 -0.00001 0.00007 0.00011 0.00006 -0.00003 0.00010 0.00009 -0.00007 0.00010 -0.00001 -0.00009 0.00001 -0.00004 -0.00018 0.00001 0.00011 0.00011 0.00021 -0.00004 -0.00008 -0.00011 -0.00018 0.00019 0.00007 0.00013 -0.00020 -0.00017 0.00004 0.00004 -0.00041 0.00011 0.00039 0.00010 -0.00014 0.00004 -0.00006 0.00031 -0.00025 0.00001 0.00001 -0.00002 -0.00008 -0.00004 0.00012 -0.00006 -0.00001 0.00007 -0.00013 0.00021 -0.00008 0.00009 -0.00016 0.00006 0.00019 -0.00015 -0.00003 0.00007 0.00013 -0.00020 -0.00006 0.00006 0.00010 0.00005 0.00003 -0.00017 -0.00019 -0.00007 0.00047 0.00042 0.00053 -0.00043 -0.00044 -0.00044 -0.00051 -0.00052 -0.00053 -0.00047 -0.00047 -0.00039 -0.00039 0.00049 0.00059 0.00041 0.00051 0.00039 0.00037 0.00053 0.00044 0.00041 0.00058 0.00024 0.00022 0.00038 0.00038 0.00098 0.00043 0.00037 0.00096 0.00042 0.00030 0.00090 0.00036 0.00104 0.00126 0.00103 0.00126 0.00007 0.00002 0.00008 0.00002 -0.00085 -0.00107 -0.00116 -0.00139 -0.00086 -0.00109 -0.00013 -0.00002 -0.00022 -0.00011 -0.00003 0.00000 0.00006 0.00010 -0.00019 -0.00027 -0.00030 -0.00039 0.00006 -0.00002 0.00017 0.00009 0.00022 0.00031 0.00028 0.00037 0.00003 0.00020 0.00000 0.00017 0.00015 0.00004 0.00023 0.00012 -0.00020 -0.00008 -0.00037 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.39828 2.64769 2.77029 2.88249 2.67209 2.73044 2.91745 2.08876 2.10041 2.91294 2.09290 2.08984 2.82523 2.72061 2.88583 2.09958 2.08577 2.74724 2.70915 2.71957 2.69030 2.61767 2.06871 2.07102 2.64028 2.06785 2.64875 2.06867 2.70629 2.06711 2.07809 2.09221 2.09216 2.06189 2.09982 2.10568 2.07766 1.96699 1.92371 1.90433 1.90514 1.90659 1.85357 1.93382 1.90930 1.91676 1.90828 1.92429 1.87024 2.12848 2.10456 2.04973 1.94642 1.91242 1.96388 1.88026 1.89079 1.86653 2.09140 2.14134 2.05041 2.12129 2.11261 2.04897 2.07927 2.09291 2.11100 2.11218 2.04405 2.12693 2.10085 2.07456 2.10773 2.13030 2.08899 2.06384 2.10882 2.09892 2.07544 2.08892 2.08706 2.10720 2.02360 2.16463 2.09495 1.83161 1.94488 1.94418 1.91276 1.91296 1.91564 3.13234 -0.00695 -3.13970 1.07472 -1.07107 0.38192 2.51502 -1.73919 -2.76801 -0.63491 1.39406 0.05538 -3.11835 -3.07800 0.03145 3.12140 -0.02881 -0.02843 3.10454 -0.89649 1.20860 -3.02654 -3.04002 -0.93493 1.11311 1.22334 -2.95476 -0.90671 0.98567 -1.09455 3.11456 -1.12003 3.08294 1.00887 3.11131 1.03110 -1.04298 -3.12865 0.03930 0.04413 -3.07112 -0.01246 3.13540 3.09841 -0.03692 2.60607 -0.56173 -1.57789 1.53749 0.43552 -2.73229 0.00668 -3.13902 -3.12674 0.01075 -3.13819 -0.00870 -0.00503 3.12446 0.01265 -3.13923 -3.12480 0.00651 -0.00795 3.13763 3.12946 -0.00814 -0.01006 -3.14117 3.12497 -0.00614 -0.00365 3.13662 -3.13331 0.00696 -3.14032 -0.00093 -0.00266 3.13673 -3.13721 0.00678 0.00572 -3.13348</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">0.000116 0.000020 0.004303 0.000652</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">-1.655292e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">9 16 17 4 6 8 5 18 19 7 20 21 9 11 9 22 23 10 13 12 14 12 24 25 15 26 16 27 16 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2691 1.4011 1.466 1.5254 1.414 1.445 1.5438 1.1053 1.1115 1.5415 1.1075 1.1059 1.4948 1.4397 1.5271 1.1111 1.1038 1.4538 1.4336 1.4391 1.4237 1.3851 1.0947 1.0959 1.3972 1.0942 1.4017 1.0947 1.432 1.0938 1.0997 1.1071 1.1071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">16 4 4 6 3 3 3 5 5 18 4 4 4 7 7 20 3 3 9 5 5 5 9 9 22 3 3 10 1 1 6 8 8 12 6 6 12 10 10 11 8 8 15 10 10 16 13 13 16 2 2 14 2 2 2 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">17 6 8 8 5 18 19 18 19 19 7 20 21 20 21 21 9 11 11 9 22 23 22 23 23 10 13 13 6 7 7 12 14 14 12 24 24 11 25 25 15 26 26 16 27 27 16 28 28 14 15 15 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">118.1416 120.3051 120.6469 119.0463 112.6998 110.2227 109.1208 109.1558 109.2331 106.1957 110.7874 109.3971 109.8267 109.3423 110.2638 107.1461 121.9489 120.5745 117.4523 111.5312 109.5715 112.5199 107.7546 108.3278 106.9221 119.8229 122.6975 117.4778 121.5446 121.0264 117.4118 119.1329 119.9142 120.9524 121.0236 117.118 121.8573 120.3731 118.8643 120.7599 122.0642 119.6783 118.254 120.8213 120.2681 118.9102 119.6757 119.5888 120.7354 115.9397 124.0166 120.0435 104.9471 111.4297 111.3875 109.5905 109.6027 109.7679</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">17 17 16 16 16 6 6 6 8 8 8 4 4 8 8 4 4 6 6 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 11 11 3 3 9 9 5 5 22 22 23 23 3 3 13 13 3 3 10 10 8 8 14 14 8 8 12 12 6 6 24 24 8 8 26 26 10 10 27 27 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">16 16 17 17 17 4 4 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">14 15 29 30 31 5 18 19 5 18 19 9 11 9 11 10 13 10 13 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 1 7 1 7 12 24 12 24 1 6 1 6 1 6 12 14 12 14 15 26 15 26 11 25 11 25 16 27 16 27 10 25 10 25 16 28 16 28 2 15 2 15 2 14 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">179.4804 -0.3943 -179.9188 61.553 -61.3978 21.907 144.1256 -99.6229 -158.5661 -36.3475 79.904 3.2001 -178.6417 -176.3344 1.8239 178.815 -1.6845 -1.6522 177.8483 -51.3878 69.2263 -173.4387 -174.2053 -53.5912 63.7438 70.0783 -169.3076 -51.9725 56.4527 -62.7687 178.4264 -64.194 176.5846 57.7798 178.2475 59.0261 -59.7787 -179.3177 2.1791 2.4691 -176.034 -0.7178 179.6444 177.5212 -2.1166 149.3654 -32.1232 -90.3398 88.1715 25.0026 -156.4861 0.3898 -179.8515 -179.1364 0.6223 -179.8035 -0.4988 -0.2919 179.0127 0.7353 -179.8491 -179.0207 0.3949 -0.4588 179.7741 179.2953 -0.4718 -0.5889 -179.9933 179.0316 -0.3728 -0.2111 179.7035 -179.5252 0.3893 -179.9357 -0.0557 -0.1655 179.7145 -179.7372 0.393 0.3493</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.119104"
                                 y3="-1.407058"
                                 z3="-0.02725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.470141"
                                 y3="-0.405693"
                                 z3="0.023201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.067426"
                                 y3="0.539007"
                                 z3="-0.056894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.64056"
                                 y3="1.927436"
                                 z3="-0.143606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.051795"
                                 y3="2.011328"
                                 z3="0.450875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.90693"
                                 y3="-0.561666"
                                 z3="-0.028795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.968848"
                                 y3="0.958445"
                                 z3="-0.165968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.35823"
                                 y3="0.353652"
                                 z3="-0.034146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.387369"
                                 y3="-0.437831"
                                 z3="-0.061069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.886165"
                                 y3="-0.971532"
                                 z3="0.021191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.364306"
                                 y3="-1.884405"
                                 z3="0.034239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.013125"
                                 y3="-2.087674"
                                 z3="0.057296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.274781"
                                 y3="1.449065"
                                 z3="-0.064395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.291211"
                                 y3="-1.172107"
                                 z3="0.039018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.634631"
                                 y3="1.258479"
                                 z3="-0.048028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.136162"
                                 y3="-0.07517"
                                 z3="0.003177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.444747"
                                 y3="0.664886"
                                 z3="-0.009615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.984644"
                                 y3="2.664187"
                                 z3="0.365366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.660078"
                                 y3="2.232246"
                                 z3="-1.213745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.004043"
                                 y3="1.870182"
                                 z3="1.55027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.471534"
                                 y3="3.02292"
                                 z3="0.290378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.157845"
                                 y3="1.175814"
                                 z3="-1.238352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.970124"
                                 y3="0.977065"
                                 z3="0.312077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.071102"
                                 y3="-2.721368"
                                 z3="0.061307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.404115"
                                 y3="-3.092069"
                                 z3="0.102943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.874967"
                                 y3="2.465879"
                                 z3="-0.098443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.701942"
                                 y3="-2.178685"
                                 z3="0.080323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.315018"
                                 y3="2.103079"
                                 z3="-0.072091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.389484"
                                 y3="0.104556"
                                 z3="0.015543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.344005"
                                 y3="1.299269"
                                 z3="0.87534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.354034"
                                 y3="1.234763"
                                 z3="-0.938443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O2/c1-17-11-6-8-12-10(9-11)5-7-14-13(12)3-2-4-15(14)16/h5-9H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,4,7,12,15,11,13,14,10,16,8,3,6,9,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OC3CCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s1s6s7;s8;s6;s10s11;s8;s10;s13;s2s14s15;s2;s4;s4;s5;s5;s7;s7;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 8.647567 0.000000 3.619501 5.618142 0.000000 4.156389 6.543087 1.504572 0.000000 3.612909 7.912295 2.522554 1.533633 0.000000 2.368207 6.379190 1.384571 2.505946 2.856763 0.000000 2.374326 8.550625 2.933611 2.521977 1.526448 2.565358 0.000000 4.811098 4.181830 1.437835 2.546358 3.822487 2.443110 4.371128 0.000000 1.214900 7.858028 2.517214 2.941537 2.524495 1.485960 1.516149 3.828405 0.000000 5.024415 3.628369 2.470697 3.849092 4.958791 2.823450 5.227905 1.427547 4.307516 0.000000 2.796525 6.018927 2.443229 3.825974 4.265904 1.431102 3.860767 2.825014 2.488864 2.428606 0.000000 4.162866 4.788517 2.832674 4.337051 5.117640 2.433641 4.997643 2.471101 3.757860 1.433806 1.366580 0.000000 6.103508 3.695690 2.512806 2.955389 4.393279 3.763986 5.267511 1.428604 5.029516 2.453087 4.252826 3.765904 0.000000 6.414962 2.309843 3.770617 5.009924 6.233105 4.242832 6.615860 2.463678 5.726731 1.419402 3.724271 2.479629 2.813248 0.000000 7.260748 2.478637 3.771332 4.328267 5.757701 4.892757 6.611344 2.449675 6.256366 2.834585 5.086844 4.268307 1.373238 2.456270 0.000000 7.376567 1.374462 4.248644 5.181607 6.545588 5.066604 7.181792 2.811083 6.533920 2.422040 4.850619 3.737795 2.406782 1.385098 1.425754 0.000000 9.785730 1.448127 6.513561 7.198164 8.614881 7.453318 9.419469 5.096089 8.900837 4.843499 7.270764 6.113054 4.243413 3.649890 2.872382 2.424337 0.000000 5.153060 6.268646 2.168305 1.109991 2.169481 3.378180 3.478124 2.702127 3.946828 4.103271 4.576404 4.859932 2.601195 5.055184 3.904620 4.961482 6.743507 0.000000 4.549628 6.787366 2.134619 1.112874 2.180972 3.044829 2.837397 2.999023 3.382530 4.274648 4.311816 4.794758 3.247734 5.363928 4.555397 5.459761 7.374624 1.770982 0.000000 3.804239 7.960840 2.847014 2.175219 1.109447 3.100159 2.169697 4.014364 2.840823 5.054418 4.368525 5.180655 4.592692 6.291194 5.892655 6.624199 8.675715 2.472330 3.094691 0.000000 4.488311 8.654304 3.474213 2.177359 1.106914 3.924170 2.172011 4.679466 3.479568 5.917571 5.346761 6.175200 5.013022 7.132367 6.364984 7.303581 9.227697 2.513749 2.483732 1.770503 0.000000 2.852980 8.861988 3.369281 2.846072 2.185159 3.090062 1.110395 4.745629 2.140906 5.624907 4.334546 5.432105 5.564734 6.981026 6.896480 7.503925 9.694360 3.854396 2.712101 3.096743 2.493960 0.000000 2.554099 9.545369 3.944501 3.492399 2.183793 3.444858 1.109697 5.375860 2.155524 6.178816 4.611630 5.833470 6.274022 7.577631 7.618475 8.180128 10.424513 4.328195 3.854869 2.489228 2.536093 1.761570 0.000000 2.435070 6.939140 3.413412 4.673193 4.848911 2.167806 4.146579 3.920014 2.638575 3.436417 1.095810 2.153335 5.348200 4.629307 6.164013 5.841348 8.243769 5.502458 5.131568 4.916271 5.916969 4.607780 4.705913 0.000000 4.828636 4.873966 3.921185 5.425579 6.173251 3.429464 5.966723 3.448752 4.631115 2.176174 2.142542 1.088569 4.626874 2.692856 4.891346 4.071328 6.287714 5.927225 5.860281 6.191464 7.242160 6.389474 6.744185 2.503168 0.000000 6.320242 4.602825 2.736321 2.572904 3.990968 4.112156 5.073407 2.175466 5.157561 3.439510 4.894581 4.641962 1.093125 3.906352 2.134660 3.402978 4.912673 1.926810 2.779377 4.256739 4.399267 5.319103 6.045675 5.967610 5.581491 0.000000 6.865395 2.504654 4.648958 5.980610 7.127342 4.885525 7.375750 3.452364 6.334846 2.181229 4.077143 2.716690 3.901064 1.087936 3.440218 2.149250 3.951830 6.093076 6.337045 7.149289 8.075433 7.749080 8.298980 4.803833 2.472810 4.994174 0.000000 8.221268 2.763571 4.653210 4.959205 6.388914 5.862720 7.373853 3.435772 7.167868 3.919344 6.148773 5.353101 2.142513 3.433274 1.084829 2.186875 2.570612 4.358131 5.106039 6.528157 6.858191 7.619952 8.370130 7.232107 5.957647 2.467016 4.328117 0.000000 10.616837 1.986024 7.469906 8.235887 9.641734 8.323239 10.395052 6.036600 9.792186 5.607541 8.004847 6.767645 5.289072 4.292582 3.928677 3.258306 1.098695 7.813568 8.416274 9.680453 10.287471 10.675486 11.396925 8.920171 6.786066 5.999895 4.337667 3.667985 0.000000 9.883790 2.096825 6.523305 7.086395 8.436626 7.540331 9.377085 5.155512 8.951607 5.075278 7.472929 6.390573 4.179010 4.015804 2.862688 2.743050 1.093497 6.494218 7.368304 8.394723 9.001493 9.734890 10.334522 8.474195 6.654544 4.720332 4.439450 2.379186 1.805441 0.000000 9.876732 2.096932 6.518923 7.073606 8.555187 7.534999 9.358910 5.152880 8.943125 5.074494 7.470704 6.390343 4.177342 4.016135 2.861565 2.742541 1.093485 6.627368 7.090030 8.743849 9.088353 9.516788 10.402810 8.472492 6.656400 4.720518 4.441070 2.379522 1.805440 1.814957 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2784030 0.2536401 0.2135736</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.92290 -9.91935 -9.91622 -9.91575 -9.91527 -9.90689 -9.90443 -9.90240 -9.90118 -9.90005 -9.89901 -9.89569 -0.98999 -0.96579 -0.81072 -0.77089 -0.74056 -0.71158 -0.68880 -0.67896 -0.64545 -0.63625 -0.57968 -0.56683 -0.55846 -0.52367 -0.49891 -0.48352 -0.46476 -0.44161 -0.43347 -0.43028 -0.42613 -0.40707 -0.39400 -0.39029 -0.38460 -0.37593 -0.37425 -0.36277 -0.35989 -0.34756 -0.34470 -0.33325 -0.32233 -0.30993 -0.29907 -0.29391 -0.29010 -0.28075 -0.27393 -0.24750 -0.21634 -0.19034 -0.18849</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.08424 -0.06139 -0.01444 -0.00037 0.04304 0.06781 0.07933 0.08470 0.09247 0.10611 0.11564 0.12152 0.12997 0.13791 0.14783 0.15265 0.15568 0.16365 0.16927 0.17134 0.17512 0.18224 0.18806 0.19543 0.19943 0.20361 0.21674 0.21836 0.23175 0.23215 0.24671 0.25268 0.26792 0.26885 0.27356 0.28541 0.28771 0.29324 0.29986 0.30548 0.31264 0.32653 0.33388 0.33447 0.34241 0.34587 0.35464 0.36334 0.37088 0.37658 0.37942 0.38315 0.38659 0.40139 0.41263 0.41562 0.42311 0.42867 0.43180 0.43746 0.44049 0.46382 0.47218 0.48125 0.49525 0.50555 0.50981 0.52821 0.53493 0.54541 0.56304 0.58899 0.59574 0.60443 0.61781 0.63011 0.65128 0.68230 0.69005 0.71605 0.73902 0.74724 0.76349 0.77523 0.78174 0.80542 0.83279 0.86008 0.86314 0.87275 0.88987 0.91832 0.93975 0.95185 0.97612 0.98504 0.98919 1.01385 1.03020 1.04989 1.05489 1.07392 1.08602 1.09577 1.10666 1.12209 1.14183 1.14866 1.18426 1.19457 1.22309 1.25979 1.26463 1.30528 1.34886 1.38593 1.39558 1.44718 1.47873 1.70557 1.79296 22.27448 22.46605 22.51224 22.52744 22.55831 22.58387 22.60001 22.64224 22.66962 22.67966 22.71736 22.74134 22.78424 22.79212 22.83812 41.55948 41.57123</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-18.79861 -18.73996 -9.97288 -9.97030 -9.95588 -9.92290 -9.91935 -9.91622 -9.91575 -9.91527 -9.90689 -9.90443 -9.90240 -9.90118 -9.90005 -9.89901 -9.89569 -0.98999 -0.96579 -0.81072 -0.77089 -0.74056 -0.71158 -0.68880 -0.67896 -0.64545 -0.63625 -0.57968 -0.56683 -0.55846 -0.52367 -0.49891 -0.48352 -0.46476 -0.44161 -0.43347 -0.43028 -0.42613 -0.40707 -0.39400 -0.39029 -0.38460 -0.37593 -0.37425 -0.36277 -0.35989 -0.34756 -0.34470 -0.33325 -0.32233 -0.30993 -0.29907 -0.29391 -0.29010 -0.28075 -0.27393 -0.24750 -0.21634 -0.19034 -0.18849 -0.08424 -0.06139 -0.01444 -0.00037 0.04304 0.06781 0.07933 0.08470 0.09247 0.10611 0.11564 0.12152 0.12997 0.13791 0.14783 0.15265 0.15568 0.16365 0.16927 0.17134 0.17512 0.18224 0.18806 0.19543 0.19943 0.20361 0.21674 0.21836 0.23175 0.23215 0.24671 0.25268 0.26792 0.26885 0.27356 0.28541 0.28771 0.29324 0.29986 0.30548 0.31264 0.32653 0.33388 0.33447 0.34241 0.34587 0.35464 0.36334 0.37088 0.37658 0.37942 0.38315 0.38659 0.40139 0.41263 0.41562 0.42311 0.42867 0.43180 0.43746 0.44049 0.46382 0.47218 0.48125 0.49525 0.50555 0.50981 0.52821 0.53493 0.54541 0.56304 0.58899 0.59574 0.60443 0.61781 0.63011 0.65128 0.68230 0.69005 0.71605 0.73902 0.74724 0.76349 0.77523 0.78174 0.80542 0.83279 0.86008 0.86314 0.87275 0.88987 0.91832 0.93975 0.95185 0.97612 0.98504 0.98919 1.01385 1.03020 1.04989 1.05489 1.07392 1.08602 1.09577 1.10666 1.12209 1.14183 1.14866 1.18426 1.19457 1.22309 1.25979 1.26463 1.30528 1.34886 1.38593 1.39558 1.44718 1.47873 1.70557 1.79296 22.27448 22.46605 22.51224 22.52744 22.55831 22.58387 22.60001 22.64224 22.66962 22.67966 22.71736 22.74134 22.78424 22.79212 22.83812 41.55948 41.57123</array>
                     <matrix cols="198"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <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">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>
                     </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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13244 0.85923 0.97205 0.84179 1.25350 1.19053 0.96374 0.34686 0.28610 0.34332 1.13228 0.85939 0.94381 0.88990 0.98561 1.15842 1.30796 0.15986 0.33990 0.47517 1.17437 0.81362 0.75644 0.40850 0.92890 0.92326 0.73871 -0.12083 -0.07839 0.19530 1.17421 0.81418 0.71973 0.65138 0.89347 0.88720 0.91367 0.12176 0.15133 0.20412 1.17426 0.81425 0.72093 0.63268 0.85830 0.90375 0.90656 0.05873 0.17985 0.17876 1.17427 0.81375 0.74710 0.48893 0.91179 0.92829 0.80273 -0.04590 -0.16257 0.24232 1.17423 0.81415 0.72459 0.63915 0.90953 0.87292 0.91240 0.18240 0.08034 0.20504 1.17426 0.81374 0.74707 0.47607 0.92138 0.91615 0.80180 -0.06884 -0.18213 0.22044 1.17454 0.81370 0.79129 0.33306 0.92044 0.90367 0.67809 0.09549 0.07493 0.16653 1.17434 0.81376 0.75780 0.42388 0.93189 0.92699 0.75695 -0.13035 -0.32593 0.20566 1.17435 0.81395 0.75167 0.55860 0.95236 0.93725 0.73591 0.12508 0.13892 0.22208 1.17433 0.81396 0.74946 0.56068 0.93744 0.93045 0.77061 0.14376 0.15044 0.24885 1.17434 0.81391 0.75015 0.55986 0.93210 0.94278 0.75422 0.06080 0.14239 0.23811 1.17426 0.81394 0.74428 0.58051 0.92002 0.93758 0.79816 0.14708 0.23264 0.24917 1.17427 0.81403 0.74539 0.53501 0.94359 0.91266 0.80163 0.08675 0.11304 0.27878 1.17443 0.81393 0.77827 0.30595 0.78055 0.96495 0.80508 -0.05685 -0.10033 0.19713 1.17432 0.81428 0.75167 0.68180 0.83593 0.84376 0.97321 0.15071 0.13235 0.18150 0.51441 0.26959 0.50830 0.26055 0.51184 0.27014 0.51434 0.27376 0.50674 0.26017 0.50772 0.24510 0.51033 0.21115 0.51917 0.23439 0.51877 0.25412 0.51385 0.21415 0.51918 0.23121 0.51347 0.23877 0.51718 0.25866 0.51718 0.25857</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1611 4.4675 -0.1966</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1084</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.5069 -92.3345 -101.3660</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4540 0.2578 -0.6514</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8955 4.0680 -4.9635 -4.4540 0.2578 -0.6514</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">155.6183 -22.5180 -0.8646 16.0958 84.5660 -1.6131 -9.4440 -3.2656 0.4387 0.7049</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4816.7702 -1089.3190 -143.1045 -31.8438 -3.7226 -15.3524 -5.2590 6.2087 -1.6478 -1075.2182 -877.4014 -229.4656 -4.4708 2.8011 0.9446</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="-4.183625"
                                 y3="-1.449029"
                                 z3="-0.051691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.542228"
                                 y3="-0.429775"
                                 z3="0.015669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.08183"
                                 y3="0.559108"
                                 z3="-0.015432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.665572"
                                 y3="1.967866"
                                 z3="-0.052467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.11861"
                                 y3="2.024496"
                                 z3="0.466113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.936592"
                                 y3="-0.567156"
                                 z3="0.003566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.994258"
                                 y3="0.973248"
                                 z3="-0.243968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.348578"
                                 y3="0.354433"
                                 z3="-0.009514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.422942"
                                 y3="-0.433645"
                                 z3="-0.082259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.885578"
                                 y3="-0.995122"
                                 z3="0.052048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.392411"
                                 y3="-1.898478"
                                 z3="0.067897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.023775"
                                 y3="-2.1096"
                                 z3="0.097755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.286124"
                                 y3="1.437173"
                                 z3="-0.072903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.294549"
                                 y3="-1.198872"
                                 z3="0.061178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.666893"
                                 y3="1.223801"
                                 z3="-0.070385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.177734"
                                 y3="-0.112086"
                                 z3="0.00179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.508954"
                                 y3="0.66992"
                                 z3="-0.056319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.040242"
                                 y3="2.656382"
                                 z3="0.544723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.634411"
                                 y3="2.347548"
                                 z3="-1.096644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.127578"
                                 y3="1.833038"
                                 z3="1.556943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.533562"
                                 y3="3.037557"
                                 z3="0.309488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.037996"
                                 y3="1.198272"
                                 z3="-1.331112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.03432"
                                 y3="0.970096"
                                 z3="0.125563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.105651"
                                 y3="-2.728774"
                                 z3="0.085718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3858"
                                 y3="-3.124941"
                                 z3="0.146623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.921206"
                                 y3="2.466802"
                                 z3="-0.136732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.705172"
                                 y3="-2.21236"
                                 z3="0.111142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.345778"
                                 y3="2.079728"
                                 z3="-0.125028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.494706"
                                 y3="0.183072"
                                 z3="-0.031908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.410465"
                                 y3="1.352412"
                                 z3="0.809807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.400409"
                                 y3="1.241888"
                                 z3="-0.997958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O2/c1-17-11-6-8-12-10(9-11)5-7-14-13(12)3-2-4-15(14)16/h5-9H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,4,7,12,15,11,13,14,10,16,8,3,6,9,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OC3CCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s1s6s7;s8;s6;s10s11;s8;s10;s13;s2s14s15;s2;s4;s4;s5;s5;s7;s7;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 8.785438 0.000000 3.695276 5.710419 0.000000 4.244499 6.655081 1.525361 0.000000 3.669844 8.056971 2.554941 1.543844 0.000000 2.414521 6.480288 1.414019 2.550084 2.885789 0.000000 2.437264 8.654910 2.950590 2.539433 1.541459 2.582267 0.000000 4.878024 4.266417 1.444989 2.581049 3.877722 2.464042 4.392963 0.000000 1.269085 7.965773 2.543783 2.975987 2.536886 1.494800 1.527056 3.853664 0.000000 5.090542 3.700274 2.508163 3.911341 5.032203 2.854847 5.270191 1.453773 4.347027 0.000000 2.829696 6.113899 2.478535 3.877850 4.304424 1.439684 3.887631 2.848270 2.508254 2.450620 0.000000 4.214622 4.865895 2.873029 4.398158 5.177301 2.459040 5.038399 2.494316 3.794149 1.439123 1.385146 0.000000 6.184559 3.754404 2.526164 2.999093 4.476290 3.795930 5.303482 1.433645 5.067085 2.468220 4.280297 3.784780 0.000000 6.483984 2.376056 3.807400 5.071854 6.313190 4.278427 6.660354 2.490894 5.770255 1.423655 3.752754 2.491062 2.825532 0.000000 7.353500 2.501720 3.807592 4.395930 5.865235 4.940149 6.668121 2.476709 6.311367 2.848103 5.123055 4.287135 1.397160 2.454648 0.000000 7.481971 1.401057 4.312156 5.271315 6.665173 5.134533 7.257811 2.867384 6.609039 2.456880 4.907321 3.774776 2.446216 1.401659 1.432049 0.000000 9.921495 1.465971 6.591842 7.290987 8.748867 7.547855 9.509903 5.170223 8.999850 4.915253 7.364845 6.193591 4.291998 3.720026 2.895565 2.459572 0.000000 5.204899 6.400642 2.171189 1.105318 2.173724 3.389320 3.490156 2.744990 3.952042 4.157522 4.593270 4.893625 2.698131 5.120315 4.021628 5.074496 6.870171 0.000000 4.690887 6.863062 2.161685 1.111501 2.179316 3.130059 2.860880 3.014399 3.458736 4.340885 4.409473 4.887423 3.225888 5.417967 4.562590 5.514807 7.411098 1.772710 0.000000 3.804590 8.143817 2.877559 2.178496 1.107541 3.097153 2.175696 4.089465 2.812841 5.135038 4.376331 5.225631 4.721639 6.389776 6.049401 6.779304 8.862570 2.461596 3.088008 0.000000 4.547801 8.793583 3.501324 2.182805 1.105897 3.954473 2.186305 4.729898 3.494989 5.988120 5.385846 6.233511 5.092821 7.209429 6.471449 7.420002 9.354497 2.533234 2.461726 1.780965 0.000000 2.943863 8.836549 3.298252 2.802786 2.181270 3.051884 1.111050 4.658403 2.145013 5.564683 4.306531 5.394224 5.475986 6.912734 6.822435 7.453887 9.646166 3.825098 2.674516 3.093971 2.515750 0.000000 2.570460 9.678945 3.976301 3.517912 2.213070 3.460338 1.103762 5.419675 2.147142 6.238003 4.636328 5.881399 6.340785 7.643355 7.707881 8.283977 10.549114 4.355676 3.866593 2.535583 2.561347 1.779502 0.000000 2.444300 7.034529 3.445085 4.719237 4.874871 2.169775 4.168992 3.941887 2.651620 3.457475 1.094724 2.172033 5.374422 4.658643 6.198741 5.896462 8.339874 5.508691 5.233459 4.900914 5.944710 4.600332 4.718085 0.000000 4.871103 4.955499 3.968931 5.494037 6.236959 3.457779 6.011041 3.483074 4.669258 2.189715 2.161583 1.095927 4.655283 2.712999 4.915489 4.110130 6.378783 5.967894 5.964486 6.238138 7.305087 6.359547 6.793192 2.523486 0.000000 6.434304 4.639524 2.768783 2.635803 4.108427 4.170323 5.138481 2.192302 5.223713 3.467250 4.944731 4.678827 1.094246 3.919490 2.144032 3.429544 4.927746 2.085089 2.732550 4.434280 4.513295 5.256368 6.146317 6.017088 5.624458 0.000000 6.932872 2.561542 4.694511 6.050162 7.210644 4.925875 7.426746 3.486619 6.383965 2.189996 4.109815 2.730914 3.920033 1.094653 3.441166 2.155556 4.024522 6.157983 6.409640 7.244070 8.156149 7.693037 8.368271 4.838527 2.492700 5.013834 0.000000 8.315613 2.783683 4.682735 5.013123 6.491595 5.909819 7.423919 3.460230 7.220418 3.941908 6.189812 5.380891 2.158186 3.448039 1.093838 2.201901 2.582946 4.474177 5.081146 6.692848 6.959278 7.533374 8.456956 7.272151 5.993650 2.455303 4.346052 0.000000 10.802357 2.046953 7.585880 8.353206 9.800751 8.464685 10.520823 6.148557 9.936932 5.732147 8.157783 6.911133 5.357591 4.422641 3.966958 3.330249 1.099693 7.951428 8.479455 9.891167 10.432200 10.660975 11.556931 9.080684 6.949357 6.024144 4.485435 3.677190 0.000000 10.031790 2.135575 6.592438 7.154900 8.562414 7.636362 9.471168 5.223978 9.056206 5.153612 7.576136 6.482554 4.218596 4.096148 2.884175 2.789755 1.107100 6.586518 7.365808 8.584136 9.115133 9.689206 10.474153 8.583262 6.762674 4.721361 4.529276 2.380302 1.803169 0.000000 9.999509 2.135034 6.591735 7.165827 8.679267 7.622813 9.428703 5.223561 9.027594 5.146885 7.559124 6.469531 4.221517 4.089676 2.886664 2.788015 1.107074 6.772196 7.121862 8.922081 9.205959 9.444384 10.498559 8.560458 6.747264 4.722858 4.519539 2.384427 1.803283 1.811168 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2499789 0.2472352 0.2083621</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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7652 LenP2D= 25573.</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= 198 RedAO= T EigKep= 2.98D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 191 193 193 193 193 MxSgAt= 31 MxSgA2= 31.</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">-729.215929057341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.310915771287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094986713946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.403294102818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092378331531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.860628921156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.542665181662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.224430548055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.363801626900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.471011875694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246581327639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.486323639006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015311763312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.487876511355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001552872350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488115800573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239289218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488122160211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006359638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488122860262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000700051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488281110703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158250440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488281403490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000292788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488281319450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488281459863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488281463156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488281463714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488281463752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.488281463780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-729.488281464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.266580360313e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.947515720898e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.367267890372e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.63709705e+00 1.75766306e+00 -7.73597491e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045510747 -0.064805189 0.002386336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009655760 -0.006702980 0.000337515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012010377 0.014027528 -0.000248399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000955186 0.011571845 -0.000470472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001164757 0.009275047 0.002723643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006861625 -0.012527348 0.001979567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010420883 0.007329044 0.000478744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005438833 0.008069749 -0.000256896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034143068 0.053918182 -0.003037684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007115729 -0.012655086 0.000440107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014023219 -0.006509014 0.000155268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011558151 -0.002266958 0.000190912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018089227 0.006612363 -0.000424428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015545515 -0.001959451 0.000077307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012884589 -0.004598429 0.000225038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001041380 -0.001223218 -0.000054534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006744783 -0.012371924 0.000476502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002916762 -0.002473099 -0.000913595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001461908 0.000933254 0.000801711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000852540 -0.001391500 -0.001148028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000358024 0.000123770 -0.000515684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002756013 0.000337492 -0.000851678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002618369 -0.003306935 -0.000834329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000181194 0.000901954 -0.000126448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001785038 -0.004632996 0.000070085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002116825 0.000791438 -0.000822135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002910148 -0.002806199 0.000171752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003185195 0.004987892 -0.000097924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005024915 0.006566374 -0.000202766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001933249 0.007587036 0.004939607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001965333 0.007197359 -0.005449093</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064805189</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012048209</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498266359612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498320930424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054570812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498314883920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006046504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498321838737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006954817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498446075097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124236360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498446043270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498446272650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498446438054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498446468621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498446469422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498446469554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498446469535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-729.498446470</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.258527300101e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.921124568227e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.354542541560e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</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">PT1900.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T20:16:16.000+02:00</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="31">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.189554 -0.252281 0.260111 -0.531052 -0.428080 0.099299 -0.514740 0.180064 0.048268 0.465006 -0.410175 -0.479970 -0.368672 -0.597641 -0.405130 0.336883 -0.539532 0.216006 0.231156 0.218019 0.211898 0.233085 0.247178 0.278521 0.246442 0.227108 0.272006 0.249611 0.247764 0.224159 0.224244</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                        </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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13254 0.85915 0.97568 0.86556 1.23937 1.16309 0.96226 0.36560 0.30496 0.35859 1.13233 0.85936 0.94561 0.90060 0.97434 1.14733 1.30764 0.17491 0.34060 0.47792 1.17441 0.81367 0.75407 0.45173 0.91938 0.91105 0.73356 -0.12034 -0.06924 0.20232 1.17423 0.81418 0.72026 0.65505 0.88744 0.87941 0.91696 0.11839 0.15405 0.20140 1.17428 0.81425 0.72095 0.63955 0.85173 0.90138 0.90690 0.06022 0.17796 0.17885 1.17432 0.81378 0.74616 0.51254 0.90214 0.91958 0.79501 -0.06563 -0.16216 0.24657 1.17425 0.81416 0.72433 0.64794 0.91507 0.86270 0.90772 0.19192 0.07856 0.18834 1.17430 0.81376 0.74599 0.49877 0.91584 0.90780 0.79632 -0.08388 -0.18759 0.22159 1.17463 0.81374 0.78950 0.37369 0.90474 0.88852 0.66399 0.08877 0.06907 0.18003 1.17437 0.81379 0.75693 0.44140 0.92498 0.91789 0.75638 -0.13885 -0.31776 0.20718 1.17438 0.81396 0.75225 0.56868 0.94587 0.93339 0.73149 0.12679 0.13951 0.22377 1.17436 0.81398 0.74899 0.57546 0.92932 0.92640 0.76614 0.14254 0.14232 0.25154 1.17437 0.81393 0.74964 0.57674 0.92142 0.93973 0.75232 0.06520 0.14744 0.24551 1.17429 0.81397 0.74387 0.59078 0.91354 0.93325 0.79490 0.13946 0.22609 0.25309 1.17432 0.81405 0.74553 0.54669 0.93289 0.90856 0.79423 0.08462 0.10322 0.28074 1.17447 0.81396 0.77586 0.32878 0.77024 0.95577 0.80137 -0.05210 -0.09642 0.19961 1.17435 0.81432 0.74857 0.68792 0.84168 0.82894 0.96457 0.15697 0.13264 0.18603 0.51463 0.26191 0.50886 0.26321 0.51233 0.26911 0.51410 0.27310 0.50611 0.26670 0.50929 0.24089 0.50980 0.20890 0.51549 0.24119 0.51804 0.24795 0.51108 0.22256 0.51562 0.24131 0.51259 0.23833 0.51184 0.26573 0.51183 0.26571</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.226791 -0.260634 0.229379 -0.521364 -0.426069 0.117681 -0.505004 0.197087 0.053314 0.463691 -0.410104 -0.471052 -0.386306 -0.583236 -0.384843 0.328457 -0.535990 0.223462 0.227934 0.218556 0.212802 0.227189 0.249828 0.281299 0.243317 0.234016 0.266353 0.243064 0.249079 0.222432 0.222457</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">1.69935353e+00 1.86037554e+00 -9.96167484e-02</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">4.3193 4.7286 -0.2532</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4094</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.6179 -92.0309 -101.9838</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7535 -0.2444 -0.9115</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2596 4.8466 -5.1063 -4.7535 -0.2444 -0.9115</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">169.2272 -19.3662 -2.7950 16.8792 93.9908 -3.7708 -9.1589 -2.1623 -0.0596 0.5204</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4928.4944 -1105.1232 -146.4988 -17.5985 -14.6770 -16.4970 -5.2412 9.7202 0.7399 -1103.8695 -907.7518 -233.4635 -7.6447 3.3838 1.3368</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">-729.4984465</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.753E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.551E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1930258,3.6033631,-3.7963888,-3.5340954,-0.181694,-0.6776948</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6993535 1.8603755 -0.0996167</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="-4.18362509"
                        y3="-1.44902939"
                        z3="-0.05169088">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036917 -0.000097751 0.000001445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000048265 -0.000028805 0.000006030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000065799 0.000040077 0.000000615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013467 0.000041235 -0.000012403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003627 -0.000019004 0.000031217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000164773 0.000001706 -0.000003334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000063931 0.000091796 0.000006302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000052161 -0.000015696 0.000002880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000089820 0.000052108 0.000000454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020043 -0.000019109 -0.000005996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000079363 -0.000017733 -0.000016876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000057149 -0.000003691 0.000013935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000066335 0.000025364 0.000007193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000026019 0.000065892 -0.000001425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000051081 -0.000035070 -0.000005760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000041950 -0.000012746 0.000005648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000847 -0.000048791 0.000000677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001471 -0.000008452 0.000005190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003007 -0.000020831 -0.000001168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006958 -0.000019844 -0.000017052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005670 -0.000010325 -0.000025367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000038677 -0.000035639 -0.000010889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013444 -0.000008176 0.000011728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003337 0.000010955 0.000004098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007670 -0.000005444 -0.000013242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000016642 0.000016248 -0.000003470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002613 -0.000026939 0.000005333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002627 0.000024571 0.000009527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013573 -0.000004031 0.000000478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006104 0.000033830 0.000018364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004856 0.000034294 -0.000014131</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.54222785"
                        y3="-0.4297746"
                        z3="0.01566949"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.0818298"
                        y3="0.55910811"
                        z3="-0.01543223"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.6655716"
                        y3="1.96786626"
                        z3="-0.05246744"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.11861002"
                        y3="2.02449626"
                        z3="0.46611296"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9365925"
                        y3="-0.5671558"
                        z3="0.00356596"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.99425809"
                        y3="0.97324781"
                        z3="-0.2439676"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.34857826"
                        y3="0.35443258"
                        z3="-0.00951443"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.42294216"
                        y3="-0.4336454"
                        z3="-0.08225875"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.88557827"
                        y3="-0.99512208"
                        z3="0.05204848"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.39241112"
                        y3="-1.89847801"
                        z3="0.06789727"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.02377511"
                        y3="-2.10960021"
                        z3="0.0977545"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.286124"
                        y3="1.43717282"
                        z3="-0.07290319"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.29454865"
                        y3="-1.19887206"
                        z3="0.06117836"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.66689264"
                        y3="1.22380131"
                        z3="-0.07038509"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.17773445"
                        y3="-0.1120863"
                        z3="0.00179012"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.50895412"
                        y3="0.66992031"
                        z3="-0.05631912"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.04024151"
                        y3="2.65638158"
                        z3="0.54472334"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.63441075"
                        y3="2.34754776"
                        z3="-1.09664384"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.12757768"
                        y3="1.83303765"
                        z3="1.55694312"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.53356157"
                        y3="3.03755744"
                        z3="0.30948776"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.03799628"
                        y3="1.19827164"
                        z3="-1.3311125"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.0343197"
                        y3="0.97009584"
                        z3="0.12556277"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.1056509"
                        y3="-2.72877387"
                        z3="0.08571829"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.38579953"
                        y3="-3.12494068"
                        z3="0.14662314"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.92120596"
                        y3="2.46680153"
                        z3="-0.13673202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.70517197"
                        y3="-2.21235976"
                        z3="0.11114199"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.34577779"
                        y3="2.07972766"
                        z3="-0.12502826"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.49470627"
                        y3="0.18307179"
                        z3="-0.03190753"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.41046487"
                        y3="1.35241199"
                        z3="0.80980715"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.40040925"
                        y3="1.24188781"
                        z3="-0.99795782"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O2/c1-17-11-6-8-12-10(9-11)5-7-14-13(12)3-2-4-15(14)16/h5-9H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,4,7,12,15,11,13,14,10,16,8,3,6,9,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OC3CCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s1s6s7;s8;s6;s10s11;s8;s10;s13;s2s14s15;s2;s4;s4;s5;s5;s7;s7;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288135</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14O2)]</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="-4.18363"
                        y3="-1.44903"
                        z3="-0.05169"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.54223"
                        y3="-0.42978"
                        z3="0.01567"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.08183"
                        y3="0.55911"
                        z3="-0.01543"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.66557"
                        y3="1.96787"
                        z3="-0.05247"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.11861"
                        y3="2.0245"
                        z3="0.46611"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.93659"
                        y3="-0.56716"
                        z3="0.00357"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.99426"
                        y3="0.97325"
                        z3="-0.24397"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.34858"
                        y3="0.35443"
                        z3="-0.00951"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.42294"
                        y3="-0.43365"
                        z3="-0.08226"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.88558"
                        y3="-0.99512"
                        z3="0.05205"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.39241"
                        y3="-1.89848"
                        z3="0.0679"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.02378"
                        y3="-2.1096"
                        z3="0.09776"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.28612"
                        y3="1.43717"
                        z3="-0.0729"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.29455"
                        y3="-1.19887"
                        z3="0.06118"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.66689"
                        y3="1.2238"
                        z3="-0.07039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.17773"
                        y3="-0.11209"
                        z3="0.00179"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.50895"
                        y3="0.66992"
                        z3="-0.05632"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.04024"
                        y3="2.65638"
                        z3="0.54472"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.63441"
                        y3="2.34755"
                        z3="-1.09664"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.12758"
                        y3="1.83304"
                        z3="1.55694"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.53356"
                        y3="3.03756"
                        z3="0.30949"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0380"
                        y3="1.19827"
                        z3="-1.33111"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.03432"
                        y3="0.9701"
                        z3="0.12556"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.10565"
                        y3="-2.72877"
                        z3="0.08572"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.3858"
                        y3="-3.12494"
                        z3="0.14662"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.92121"
                        y3="2.4668"
                        z3="-0.13673"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.70517"
                        y3="-2.21236"
                        z3="0.11114"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.34578"
                        y3="2.07973"
                        z3="-0.12503"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.49471"
                        y3="0.18307"
                        z3="-0.03191"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.41047"
                        y3="1.35241"
                        z3="0.80981"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.40041"
                        y3="1.24189"
                        z3="-0.99796"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C15H14O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H14O2/c1-17-11-6-8-12-10(9-11)5-7-14-13(12)3-2-4-15(14)16/h5-9H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,4,7,12,15,11,13,14,10,16,8,3,6,9,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OC3CCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s1s6s7;s8;s6;s10s11;s8;s10;s13;s2s14s15;s2;s4;s4;s5;s5;s7;s7;s11;s12;s13;s14;s15;s17;s17;s17;/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-32388.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=000288135-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288135</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000161 0.000035 0.007577 0.001313</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">-2.313224e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1111.2308663648</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-4.183625"
                                 y3="-1.449029"
                                 z3="-0.051691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.542228"
                                 y3="-0.429775"
                                 z3="0.015669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.08183"
                                 y3="0.559108"
                                 z3="-0.015432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.665572"
                                 y3="1.967866"
                                 z3="-0.052467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.11861"
                                 y3="2.024496"
                                 z3="0.466113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.936592"
                                 y3="-0.567156"
                                 z3="0.003566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.994258"
                                 y3="0.973248"
                                 z3="-0.243968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.348578"
                                 y3="0.354433"
                                 z3="-0.009514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.422942"
                                 y3="-0.433645"
                                 z3="-0.082259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.885578"
                                 y3="-0.995122"
                                 z3="0.052048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.392411"
                                 y3="-1.898478"
                                 z3="0.067897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.023775"
                                 y3="-2.1096"
                                 z3="0.097755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.286124"
                                 y3="1.437173"
                                 z3="-0.072903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.294549"
                                 y3="-1.198872"
                                 z3="0.061178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.666893"
                                 y3="1.223801"
                                 z3="-0.070385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.177734"
                                 y3="-0.112086"
                                 z3="0.00179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.508954"
                                 y3="0.66992"
                                 z3="-0.056319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.040242"
                                 y3="2.656382"
                                 z3="0.544723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.634411"
                                 y3="2.347548"
                                 z3="-1.096644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.127578"
                                 y3="1.833038"
                                 z3="1.556943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.533562"
                                 y3="3.037557"
                                 z3="0.309488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.037996"
                                 y3="1.198272"
                                 z3="-1.331112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.03432"
                                 y3="0.970096"
                                 z3="0.125563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.105651"
                                 y3="-2.728774"
                                 z3="0.085718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3858"
                                 y3="-3.124941"
                                 z3="0.146623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.921206"
                                 y3="2.466802"
                                 z3="-0.136732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.705172"
                                 y3="-2.21236"
                                 z3="0.111142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.345778"
                                 y3="2.079728"
                                 z3="-0.125028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.494706"
                                 y3="0.183072"
                                 z3="-0.031908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.410465"
                                 y3="1.352412"
                                 z3="0.809807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.400409"
                                 y3="1.241888"
                                 z3="-0.997958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O2/c1-17-11-6-8-12-10(9-11)5-7-14-13(12)3-2-4-15(14)16/h5-9H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,4,7,12,15,11,13,14,10,16,8,3,6,9,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OC3CCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s1s6s7;s8;s6;s10s11;s8;s10;s13;s2s14s15;s2;s4;s4;s5;s5;s7;s7;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 8.785438 0.000000 3.695276 5.710419 0.000000 4.244498 6.655081 1.525361 0.000000 3.669844 8.056971 2.554940 1.543843 0.000000 2.414521 6.480288 1.414019 2.550084 2.885789 0.000000 2.437264 8.654911 2.950589 2.539432 1.541459 2.582268 0.000000 4.878024 4.266417 1.444989 2.581048 3.877722 2.464041 4.392963 0.000000 1.269085 7.965773 2.543783 2.975986 2.536885 1.494800 1.527056 3.853663 0.000000 5.090541 3.700274 2.508162 3.911341 5.032203 2.854847 5.270190 1.453774 4.347026 0.000000 2.829696 6.113899 2.478534 3.877850 4.304424 1.439684 3.887631 2.848270 2.508254 2.450620 0.000000 4.214622 4.865895 2.873029 4.398158 5.177301 2.459039 5.038399 2.494316 3.794149 1.439122 1.385146 0.000000 6.184559 3.754404 2.526165 2.999094 4.476290 3.795929 5.303482 1.433645 5.067085 2.468220 4.280297 3.784780 0.000000 6.483985 2.376056 3.807400 5.071854 6.313190 4.278427 6.660354 2.490895 5.770256 1.423656 3.752755 2.491062 2.825532 0.000000 7.353500 2.501719 3.807593 4.395931 5.865236 4.940149 6.668121 2.476710 6.311367 2.848103 5.123055 4.287135 1.397160 2.454647 0.000000 7.481971 1.401058 4.312155 5.271315 6.665173 5.134532 7.257811 2.867384 6.609038 2.456880 4.907320 3.774776 2.446216 1.401658 1.432048 0.000000 9.921495 1.465971 6.591842 7.290988 8.748867 7.547854 9.509903 5.170223 8.999850 4.915253 7.364845 6.193590 4.291998 3.720025 2.895564 2.459572 0.000000 5.204898 6.400643 2.171189 1.105318 2.173723 3.389320 3.490155 2.744990 3.952042 4.157522 4.593271 4.893625 2.698131 5.120315 4.021629 5.074496 6.870171 0.000000 4.690886 6.863063 2.161685 1.111501 2.179316 3.130060 2.860880 3.014400 3.458736 4.340885 4.409473 4.887423 3.225888 5.417968 4.562590 5.514807 7.411098 1.772710 0.000000 3.804590 8.143818 2.877559 2.178495 1.107541 3.097153 2.175696 4.089465 2.812841 5.135038 4.376331 5.225631 4.721639 6.389777 6.049402 6.779304 8.862570 2.461596 3.088008 0.000000 4.547800 8.793583 3.501324 2.182805 1.105897 3.954473 2.186304 4.729897 3.494989 5.988119 5.385846 6.233511 5.092821 7.209429 6.471449 7.420002 9.354497 2.533234 2.461726 1.780964 0.000000 2.943863 8.836549 3.298251 2.802785 2.181269 3.051885 1.111049 4.658403 2.145012 5.564682 4.306531 5.394224 5.475986 6.912734 6.822435 7.453887 9.646165 3.825097 2.674515 3.093970 2.515749 0.000000 2.570460 9.678946 3.976301 3.517912 2.213070 3.460339 1.103763 5.419675 2.147142 6.238003 4.636329 5.881400 6.340786 7.643356 7.707882 8.283977 10.549114 4.355676 3.866593 2.535583 2.561347 1.779502 0.000000 2.444300 7.034529 3.445085 4.719236 4.874870 2.169775 4.168992 3.941887 2.651620 3.457475 1.094724 2.172033 5.374422 4.658644 6.198741 5.896461 8.339874 5.508692 5.233459 4.900915 5.944710 4.600332 4.718085 0.000000 4.871104 4.955498 3.968931 5.494037 6.236960 3.457779 6.011042 3.483074 4.669259 2.189715 2.161584 1.095928 4.655283 2.712999 4.915489 4.110130 6.378782 5.967895 5.964487 6.238139 7.305088 6.359547 6.793193 2.523487 0.000000 6.434304 4.639524 2.768784 2.635803 4.108427 4.170323 5.138481 2.192302 5.223713 3.467250 4.944731 4.678828 1.094246 3.919490 2.144033 3.429544 4.927746 2.085090 2.732550 4.434281 4.513295 5.256367 6.146317 6.017089 5.624459 0.000000 6.932872 2.561542 4.694512 6.050162 7.210644 4.925875 7.426747 3.486620 6.383965 2.189996 4.109815 2.730914 3.920033 1.094653 3.441165 2.155556 4.024522 6.157984 6.409640 7.244071 8.156149 7.693037 8.368272 4.838527 2.492699 5.013834 0.000000 8.315613 2.783683 4.682735 5.013123 6.491595 5.909819 7.423919 3.460230 7.220419 3.941908 6.189812 5.380891 2.158186 3.448039 1.093838 2.201901 2.582946 4.474178 5.081146 6.692848 6.959279 7.533374 8.456957 7.272151 5.993650 2.455303 4.346052 0.000000 10.802356 2.046953 7.585880 8.353206 9.800751 8.464685 10.520823 6.148557 9.936932 5.732147 8.157783 6.911132 5.357591 4.422641 3.966957 3.330249 1.099693 7.951428 8.479455 9.891167 10.432200 10.660974 11.556931 9.080684 6.949357 6.024144 4.485435 3.677190 0.000000 10.031790 2.135575 6.592438 7.154900 8.562415 7.636361 9.471168 5.223978 9.056206 5.153612 7.576136 6.482554 4.218596 4.096148 2.884175 2.789755 1.107100 6.586519 7.365808 8.584136 9.115133 9.689206 10.474153 8.583262 6.762674 4.721361 4.529276 2.380302 1.803169 0.000000 9.999508 2.135034 6.591735 7.165828 8.679266 7.622813 9.428703 5.223561 9.027593 5.146885 7.559124 6.469531 4.221517 4.089675 2.886664 2.788015 1.107074 6.772196 7.121862 8.922082 9.205959 9.444384 10.498559 8.560458 6.747263 4.722858 4.519539 2.384427 1.803283 1.811168 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14O2</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="4.2179"
                                 y3="1.514457"
                                 z3="-0.070068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.507293"
                                 y3="0.491487"
                                 z3="0.021977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.117102"
                                 y3="-0.494978"
                                 z3="-0.022236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.70137"
                                 y3="-1.90354"
                                 z3="-0.058412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.155791"
                                 y3="-1.95865"
                                 z3="0.45644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.971411"
                                 y3="0.631692"
                                 z3="-0.007402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.029103"
                                 y3="-0.908227"
                                 z3="-0.257728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.313376"
                                 y3="-0.290921"
                                 z3="-0.012904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.45759"
                                 y3="0.498688"
                                 z3="-0.096909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.850811"
                                 y3="1.058501"
                                 z3="0.047776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.426811"
                                 y3="1.962883"
                                 z3="0.056097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.058165"
                                 y3="2.173454"
                                 z3="0.089196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.250605"
                                 y3="-1.374179"
                                 z3="-0.071986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.259843"
                                 y3="1.261647"
                                 z3="0.060266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.631457"
                                 y3="-1.161409"
                                 z3="-0.066198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.142699"
                                 y3="0.174374"
                                 z3="0.005049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.473717"
                                 y3="-0.608753"
                                 z3="-0.045598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.077918"
                                 y3="-2.591314"
                                 z3="0.541591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.667631"
                                 y3="-2.285011"
                                 z3="-1.101856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.167543"
                                 y3="-1.765332"
                                 z3="1.546915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.570779"
                                 y3="-2.971793"
                                 z3="0.300446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.070081"
                                 y3="-1.135081"
                                 z3="-1.344599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.070131"
                                 y3="-0.903989"
                                 z3="0.10906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.139727"
                                 y3="2.793521"
                                 z3="0.070631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.351731"
                                 y3="3.188697"
                                 z3="0.137415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.885399"
                                 y3="-2.403755"
                                 z3="-0.135024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.670783"
                                 y3="2.275038"
                                 z3="0.109587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.310104"
                                 y3="-2.017726"
                                 z3="-0.1176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.459617"
                                 y3="-0.122298"
                                 z3="-0.019422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.372648"
                                 y3="-1.289728"
                                 z3="0.821425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.367395"
                                 y3="-1.182275"
                                 z3="-0.986546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O2/c1-17-11-6-8-12-10(9-11)5-7-14-13(12)3-2-4-15(14)16/h5-9H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,4,7,12,15,11,13,14,10,16,8,3,6,9,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OC3CCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s1s6s7;s8;s6;s10s11;s8;s10;s13;s2s14s15;s2;s4;s4;s5;s5;s7;s7;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2499790 0.2472352 0.2083621</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= 8515 NPrTT= 43764 LenC2= 7652 LenP2D= 25573.</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= 198 RedAO= T EigKep= 2.98D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31.</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">-729.236312727524</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.323631368849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087318641325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.381043865576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057412496727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.006821583479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.374222282098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.220344649630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.213523066151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.474430026334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254085376705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.494736747227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020306720892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.497903768759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003167021533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498310552757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000406783997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498324001109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013448352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498325538194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001537086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498447049792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121511597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498447312416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498447224994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498447399295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498447411049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498447411594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498447411728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.498447411740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-729.498447412</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.258527257428e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.921124597577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.354542558058e+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=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   402653184 MDV=   208439706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439706 LenY=   208400061</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652672 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=198023974.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 9.79D+02 1.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 2.76D+02 2.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 1.29D+00 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 4.73D-04 2.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 5.06D-08 1.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 6.72D-12 4.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.58D-15 2.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 450 with 96 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 183.86 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">298.315 15.544 170.497 -1.220 3.105 82.771</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">603.959 75.359 374.123 -2.184 11.722 133.845</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">PT1831.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T20:24:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.80258 -18.74110 -9.97729 -9.97591 -9.96010 -9.93067 -9.92619 -9.92217 -9.92068 -9.92032 -9.91282 -9.91173 -9.90798 -9.90650 -9.90605 -9.90414 -9.90088 -0.97828 -0.93495 -0.80531 -0.76618 -0.73751 -0.70897 -0.68656 -0.67506 -0.64571 -0.63635 -0.57860 -0.56690 -0.55842 -0.52329 -0.49910 -0.48144 -0.46283 -0.44088 -0.43268 -0.42523 -0.42220 -0.40556 -0.39517 -0.38899 -0.38292 -0.37604 -0.37115 -0.36027 -0.35805 -0.34690 -0.34069 -0.33346 -0.32309 -0.30709 -0.29754 -0.29538 -0.29202 -0.28260 -0.27144 -0.24740 -0.21654 -0.19142 -0.19013</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.09192 -0.06687 -0.01933 -0.00738 0.03419 0.05954 0.07754 0.08375 0.08770 0.10288 0.11285 0.11900 0.12628 0.13495 0.14289 0.15038 0.15140 0.15835 0.16032 0.16630 0.16972 0.17639 0.17812 0.18885 0.19197 0.19699 0.21099 0.22219 0.22671 0.22844 0.24119 0.24624 0.26196 0.26757 0.27256 0.27923 0.28238 0.28577 0.29582 0.30218 0.30735 0.31868 0.33078 0.33334 0.33632 0.34484 0.35448 0.35690 0.36102 0.37274 0.37484 0.38086 0.38353 0.39446 0.40308 0.40734 0.41534 0.41608 0.42385 0.42880 0.43408 0.46054 0.46621 0.47012 0.48670 0.49603 0.49934 0.50936 0.52711 0.53538 0.54581 0.57224 0.58093 0.60122 0.60943 0.62118 0.63126 0.66902 0.67912 0.70941 0.73587 0.74385 0.75748 0.77700 0.78282 0.79836 0.82576 0.85646 0.86137 0.86454 0.88875 0.91451 0.93618 0.95047 0.97198 0.97569 0.98366 1.01112 1.02309 1.03698 1.04054 1.07055 1.08361 1.09629 1.11173 1.11492 1.14192 1.15487 1.18384 1.18958 1.22745 1.25468 1.25875 1.29613 1.33979 1.37638 1.39555 1.43557 1.47187 1.69970 1.77859 22.27017 22.46249 22.50332 22.52280 22.55619 22.57789 22.59609 22.63863 22.66190 22.66769 22.70357 22.72645 22.76818 22.77569 22.81338 41.54870 41.56481</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.226791 -0.260635 0.229377 -0.521368 -0.426070 0.117680 -0.505006 0.197081 0.053316 0.463694 -0.410103 -0.471053 -0.386307 -0.583238 -0.384848 0.328466 -0.535991 0.223463 0.227936 0.218557 0.212803 0.227190 0.249828 0.281299 0.243317 0.234017 0.266353 0.243065 0.249079 0.222431 0.222457</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.226791 -0.260635 0.229377 -0.069969 0.005290 0.117680 -0.027988 0.197081 0.053316 0.463694 -0.128804 -0.227736 -0.152290 -0.316885 -0.141783 0.328466 0.157976</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">-1.69878631e+00 -1.86128912e+00 -9.19826399e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98314735e+02 1.55441381e+01 1.70496918e+02 -1.21970245e+00 3.10524065e+00 8.27710178e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.1568 -6.8124 -2.1745 0.0002 0.0004 0.0005 47.4952 64.8745 89.2367</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">47.4655 64.8688 89.2303 108.2536 147.2868 180.2478 205.5813 224.3293 250.5744 282.3440 284.0311 327.4774 372.3687 407.3641 426.2429 445.4599 498.3074 505.1638 526.4164 534.5146 559.4043 573.6049 610.3232 639.6846 704.1043 709.2888 753.6444 784.3587 814.3097 835.4994 851.6000 860.6780 884.1771 907.9433 909.5457 930.4570 949.2714 996.2845 1004.1511 1016.8234 1056.5839 1091.1776 1109.0345 1109.1829 1136.1804 1143.6708 1162.6852 1177.6559 1185.6201 1201.9067 1246.9729 1254.7896 1269.9541 1288.2582 1317.1791 1320.4268 1352.2377 1369.0486 1387.7118 1420.7344 1430.5734 1434.4735 1439.1008 1454.4592 1466.2364 1467.6357 1473.4385 1473.9948 1510.5971 1561.5732 1587.0367 1607.8682 1634.1761 2951.5241 2962.4529 2966.7569 2991.3184 3032.0515 3051.8991 3052.3429 3067.6468 3126.7915 3132.0375 3145.8470 3154.9198 3160.7560 3169.0425</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">4.1503 3.8042 3.9605 2.8481 4.1369 3.7875 2.1595 1.4048 4.1638 6.1778 2.2117 5.1147 4.8106 3.5653 3.5008 3.3173 4.3860 3.7544 4.0929 4.8144 3.5105 3.9073 4.2311 2.9994 4.5373 3.9090 4.1920 1.8886 2.1534 1.4359 4.3830 1.6889 2.5398 1.8488 3.2718 2.6408 1.3936 4.0013 1.3393 3.5111 2.0524 1.7795 1.7369 1.5429 1.2914 1.4408 1.4318 1.4920 1.7636 1.4998 1.3614 2.0345 1.7848 2.8524 1.6713 1.4809 1.8180 1.9860 3.3557 3.4319 5.1072 1.3654 1.1608 1.2016 1.5262 1.0508 1.2946 1.1306 3.7125 8.2379 9.5423 6.7021 6.8011 1.0669 1.0329 1.0669 1.0614 1.0914 1.1020 1.1042 1.0947 1.0994 1.0882 1.0863 1.0920 1.0963 1.0958</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0055 0.0094 0.0186 0.0197 0.0529 0.0725 0.0538 0.0417 0.1540 0.2902 0.1051 0.3232 0.3930 0.3486 0.3747 0.3878 0.6417 0.5645 0.6682 0.8104 0.6472 0.7574 0.9286 0.7231 1.3253 1.1587 1.4028 0.6846 0.8413 0.5906 1.8728 0.7371 1.1698 0.8980 1.5947 1.3470 0.7399 2.3400 0.7957 2.1389 1.3500 1.2483 1.2587 1.1184 0.9822 1.1103 1.1404 1.2191 1.4607 1.2765 1.2473 1.8873 1.6959 2.7891 1.7084 1.5213 1.9586 2.1932 3.8074 4.0815 6.1581 1.6554 1.4165 1.4977 1.9331 1.3336 1.6559 1.4472 4.9913 11.8357 14.1604 10.2085 10.7010 5.4760 5.3407 5.5327 5.5958 5.9114 6.0474 6.0615 6.0698 6.3330 6.2897 6.3341 6.4042 6.4531 6.4839</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.2259 1.2775 7.6510 2.0850 0.0640 0.1365 1.0496 0.4521 12.6660 1.0934 5.4066 1.5066 2.2592 1.4340 4.8325 3.3884 2.5428 2.7272 26.4332 3.9671 3.7827 2.4981 1.7508 0.7383 3.6016 9.2276 14.8169 12.7850 20.0482 17.0644 0.7429 5.2148 13.5753 51.0715 18.1818 3.0039 0.0892 26.9588 0.0525 63.4268 0.9039 3.5433 11.0624 7.4749 14.6900 4.7364 152.2096 23.6799 81.9736 7.0073 30.6380 172.1020 59.6258 38.2972 2.9632 25.3178 38.9515 11.0325 29.4664 9.6487 44.3262 24.0481 4.7819 38.7430 147.6200 14.0604 2.4149 14.2567 15.8760 121.2690 224.7429 2.5661 182.3923 18.1931 86.3100 12.0634 39.5482 29.6499 46.3445 49.2617 25.3404 25.8454 6.7521 5.4597 3.5866 12.8374 16.9190</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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