<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290300</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="-1.66693"
                        y3="-1.11437"
                        z3="-0.1514"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.6099"
                        y3="-1.11151"
                        z3="0.90018"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.56739"
                        y3="0.80149"
                        z3="0.27301"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.63375"
                        y3="0.15119"
                        z3="-0.46674"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.16953"
                        y3="0.0936"
                        z3="-0.80141"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.74964"
                        y3="-0.0181"
                        z3="0.60111"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.66821"
                        y3="-0.36559"
                        z3="1.58356"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.30144"
                        y3="-1.40556"
                        z3="-0.4218"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.4807"
                        y3="0.94741"
                        z3="-1.25323"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.15308"
                        y3="-0.55835"
                        z3="0.62443"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.89046"
                        y3="-0.82503"
                        z3="0.49021"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.61726"
                        y3="1.12073"
                        z3="-0.20782"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.62208"
                        y3="-0.40505"
                        z3="0.26292"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.8403"
                        y3="1.03097"
                        z3="-0.9429"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.51525"
                        y3="-0.47434"
                        z3="0.92548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.89814"
                        y3="-0.4868"
                        z3="-0.41813"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.62596"
                        y3="1.45352"
                        z3="-1.11462"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.35996"
                        y3="0.32058"
                        z3="0.14464"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.76805"
                        y3="0.65194"
                        z3="-1.21921"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.98666"
                        y3="0.01565"
                        z3="-1.88728"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.62083"
                        y3="0.96578"
                        z3="-0.38511"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.98256"
                        y3="-1.09606"
                        z3="2.35242"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.22482"
                        y3="0.52737"
                        z3="2.06459"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.18577"
                        y3="-2.42775"
                        z3="0.00267"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.09001"
                        y3="-1.42657"
                        z3="-1.5083"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.08436"
                        y3="1.50135"
                        z3="-2.1013"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.48753"
                        y3="-1.1779"
                        z3="1.22873"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.9933"
                        y3="-1.71688"
                        z3="1.10626"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.71794"
                        y3="1.73864"
                        z3="-0.13016"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.49708"
                        y3="1.65066"
                        z3="-1.55095"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.91746"
                        y3="-1.02882"
                        z3="1.77171"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.78477"
                        y3="-1.11301"
                        z3="-0.50198"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.52219"
                        y3="2.33855"
                        z3="-1.74051"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.41956"
                        y3="0.38691"
                        z3="0.38203"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.55441"
                        y3="0.91415"
                        z3="-1.92494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C16H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H16O3/c17-16(19-12-15-9-5-2-6-10-15)13-18-11-14-7-3-1-4-8-14/h1-10H,11-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,17,9,10,11,12,5,7,8,4,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:35OOO1C3CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;;s2s6;s1;s4;s4;s6;s6;s2s3s8;s9;s10;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/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-9972.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=000290300.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290300</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 8 7 13 13 5 9 10 20 21 7 11 12 22 23 13 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4609 1.4221 1.464 1.3715 1.2078 1.5031 1.4035 1.4014 1.1039 1.1113 1.5018 1.4018 1.4031 1.1061 1.107 1.5241 1.1128 1.1071 1.3971 1.0877 1.3976 1.0918 1.3982 1.0888 1.3966 1.0939 1.3991 1.0886 1.3983 1.0887 1.3984 1.0887 1.3992 1.0889 1.0879 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">5 7 5 5 9 1 1 1 4 4 20 7 7 11 2 2 2 6 6 22 1 1 1 13 13 24 4 4 14 4 4 15 6 6 16 6 6 17 2 2 3 9 9 18 10 10 18 11 11 19 12 12 19 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 13 9 10 10 4 20 21 20 21 21 11 12 12 6 22 23 22 23 23 13 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 3 8 8 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">114.521 118.3654 119.0002 120.9961 119.9961 105.5306 108.8013 108.2029 112.5258 111.5604 110.0044 120.3047 119.8019 119.8934 109.4541 101.152 108.9225 113.7579 112.7093 110.1508 111.2222 102.4363 111.9541 111.6319 109.7339 109.6977 119.7832 120.393 119.8236 119.901 119.4979 120.6 119.9137 120.2408 119.8451 119.9725 119.6754 120.3498 122.9081 107.8815 129.2047 120.2496 119.8089 119.9415 120.1783 119.7952 120.0265 120.1403 119.857 120.0026 120.1027 119.8701 120.0272 119.891 120.0284 120.0806 119.9753 120.0204 120.0042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 8 8 5 5 5 13 13 13 7 7 9 9 9 10 10 10 5 5 10 10 5 5 9 9 11 11 11 12 12 12 7 7 12 12 7 7 11 11 1 1 24 24 25 25 4 4 26 26 4 4 27 27 6 6 28 28 6 6 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">5 5 5 8 8 8 7 7 7 13 13 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">4 20 21 13 24 25 6 22 23 3 8 1 20 21 1 20 21 14 26 14 26 15 27 15 27 2 22 23 2 22 23 16 28 16 28 17 29 17 29 2 3 2 3 2 3 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">175.9484 54.9749 -64.5212 70.3876 -170.2325 -52.7785 -85.6636 153.997 37.9721 -2.1303 177.0709 -160.88 -42.3652 81.8349 20.122 138.6368 -97.1631 -178.907 0.9545 0.1012 179.9628 179.1537 -1.2163 0.1655 179.7956 -96.3488 15.9597 142.2754 83.7333 -163.9582 -37.6425 -179.3889 0.8482 0.5289 -179.234 179.4573 -1.0969 -0.461 178.9849 132.3415 -48.5239 18.6057 -162.2598 -103.2294 75.9051 -0.2382 179.8264 179.8994 -0.0359 -0.2968 179.806 -179.9227 0.18 -0.2225 179.8689 179.5413 -0.3672 0.0858 -179.9069 -179.3562 0.6511 0.108 -179.8951 -179.9567 0.0402 0.1605 -179.8363 -179.9424 0.0607 -0.1531 179.9248 179.7553 -0.1667 0.2215 -179.8564 -179.7858 0.1363</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 8823 LenP2D= 28123.</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= 222 RedAO= T EigKep= 9.95D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 30 out of a maximum of 182</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="99">0.00038 0.00109 0.00207 0.00780 0.00849 0.01144 0.01525 0.01564 0.02042 0.02066 0.02085 0.02089 0.02098 0.02101 0.02105 0.02107 0.02110 0.02111 0.02113 0.02115 0.02117 0.02118 0.02134 0.02153 0.02447 0.04201 0.06218 0.06392 0.06549 0.07123 0.07452 0.07524 0.11472 0.11571 0.12003 0.13888 0.14027 0.14744 0.15808 0.15896 0.15978 0.15991 0.15998 0.16000 0.16001 0.16005 0.16009 0.16011 0.20592 0.21980 0.21990 0.21999 0.22056 0.22392 0.23223 0.23441 0.23871 0.24622 0.25205 0.25622 0.26876 0.27869 0.29386 0.30930 0.32226 0.32327 0.32645 0.32864 0.33040 0.33191 0.33229 0.33798 0.34322 0.34826 0.34941 0.34952 0.34962 0.34968 0.34978 0.35021 0.35086 0.35284 0.37656 0.39539 0.41545 0.41679 0.41848 0.42216 0.44900 0.45369 0.45431 0.45716 0.45834 0.46038 0.46097 0.47110 0.49387 0.54362 0.92662</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.41532574D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00188031 0.00000162 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000076 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.78401 2.72855 2.86425 2.63296 2.36261 2.86929 2.68012 2.67382 2.10467 2.09461 2.85664 2.68057 2.68215 2.08017 2.08491 2.90288 2.08410 2.10352 2.66830 2.07484 2.67276 2.06596 2.66909 2.07302 2.66869 2.07049 2.67392 2.07119 2.67086 2.07144 2.67329 2.07048 2.67371 2.07039 2.07092 2.07084 1.98960 2.03418 2.07952 2.12296 2.08057 1.90542 1.90881 1.90324 1.92339 1.93301 1.88971 2.10168 2.10106 2.08044 1.94496 1.78734 1.87646 1.95961 1.95417 1.93294 1.99323 1.85828 1.95512 1.89503 1.87730 1.88131 2.10404 2.09208 2.08706 2.09810 2.07409 2.11098 2.10321 2.08670 2.09326 2.10008 2.08022 2.10281 2.17161 1.89879 2.21276 2.09606 2.09106 2.09606 2.10212 2.08762 2.09344 2.09406 2.09408 2.09503 2.09693 2.09182 2.09443 2.08548 2.09773 2.09998 2.09163 2.09501 2.09655 2.97662 0.87092 -1.19251 1.24796 -2.94413 -0.89164 -1.53554 2.64934 0.61199 -0.03796 3.09526 -2.98831 -0.89156 1.19903 0.17171 2.26847 -1.92413 -3.12230 0.01894 0.00131 -3.14063 3.12348 -0.02285 0.00033 3.13718 -1.54439 0.44919 2.63633 1.60038 -2.68922 -0.50208 3.13930 0.00024 -0.00544 3.13869 -3.14024 -0.01145 0.00450 3.13329 2.95477 -0.19545 0.88442 -2.26579 -1.14695 1.98602 -0.00149 -3.14041 3.14045 0.00153 -0.00180 3.14065 -3.13855 0.00389 0.00335 3.14004 -3.14079 -0.00409 -0.00148 -3.13991 -3.13011 0.01465 0.00002 -3.14027 3.13894 -0.00136 0.00161 -3.14128 -3.14083 -0.00054 -0.00026 3.13802 -3.13696 0.00133 -0.00066 -3.13894 3.13776 -0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">0.00000 0.00001 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00000 0.00004 -0.00017 0.00010 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00004 -0.00005 -0.00001 0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00008 -0.00011 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00006 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00008 0.00002 -0.00008 -0.00006 -0.00004 -0.00003 -0.00010 0.00009 0.00000 0.00009 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00086 -0.00088 -0.00082 0.00040 0.00048 0.00052 0.00090 0.00085 0.00086 -0.00053 -0.00066 -0.00026 -0.00023 -0.00024 -0.00027 -0.00024 -0.00025 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00136 0.00143 0.00131 0.00136 0.00143 0.00130 0.00003 0.00006 0.00003 0.00006 -0.00007 -0.00018 -0.00007 -0.00019 -0.00092 -0.00105 -0.00093 -0.00106 -0.00108 -0.00121 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00001 0.00017 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00004 -0.00005 0.00002 0.00002 0.00005 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">0.00000 0.00003 -0.00008 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00005 -0.00005 -0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00040 -0.00040 -0.00041 -0.00006 -0.00007 -0.00007 -0.00003 0.00001 -0.00002 0.00012 0.00014 -0.00078 -0.00076 -0.00079 -0.00084 -0.00082 -0.00085 -0.00008 -0.00009 -0.00002 -0.00004 0.00006 0.00011 0.00000 0.00005 0.00002 0.00004 -0.00004 0.00002 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00001 0.00005 0.00056 0.00057 0.00057 0.00058 0.00058 0.00060 0.00002 0.00000 0.00004 0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00006 -0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">0.00000 0.00008 -0.00024 0.00013 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00003 -0.00005 0.00000 0.00001 -0.00008 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00008 0.00013 -0.00003 -0.00011 -0.00006 -0.00008 -0.00001 -0.00007 0.00009 0.00001 0.00007 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00126 -0.00128 -0.00123 0.00034 0.00040 0.00044 0.00088 0.00086 0.00084 -0.00041 -0.00052 -0.00105 -0.00099 -0.00103 -0.00111 -0.00106 -0.00110 -0.00010 -0.00011 -0.00004 -0.00004 0.00008 0.00013 0.00001 0.00006 0.00138 0.00147 0.00127 0.00138 0.00147 0.00127 0.00005 0.00005 0.00004 0.00005 -0.00008 -0.00014 -0.00008 -0.00013 -0.00036 -0.00048 -0.00036 -0.00047 -0.00050 -0.00061 0.00003 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00003 0.00011 0.00009 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00005 -0.00007 -0.00002 -0.00004 0.00001 0.00003 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.78401 2.72862 2.86401 2.63309 2.36258 2.86930 2.68013 2.67382 2.10466 2.09460 2.85671 2.68059 2.68210 2.08017 2.08492 2.90281 2.08408 2.10351 2.66829 2.07485 2.67277 2.06596 2.66908 2.07302 2.66872 2.07050 2.67394 2.07119 2.67085 2.07144 2.67330 2.07049 2.67370 2.07039 2.07093 2.07085 1.98956 2.03411 2.07954 2.12293 2.08057 1.90540 1.90886 1.90322 1.92340 1.93305 1.88965 2.10168 2.10106 2.08044 1.94498 1.78742 1.87659 1.95957 1.95405 1.93288 1.99316 1.85826 1.95504 1.89513 1.87731 1.88139 2.10403 2.09208 2.08708 2.09811 2.07409 2.11098 2.10320 2.08672 2.09327 2.10011 2.08022 2.10279 2.17158 1.89877 2.21279 2.09607 2.09106 2.09605 2.10211 2.08763 2.09345 2.09407 2.09408 2.09502 2.09691 2.09184 2.09444 2.08548 2.09772 2.09998 2.09163 2.09500 2.09655 2.97536 0.86963 -1.19375 1.24830 -2.94373 -0.89120 -1.53466 2.65019 0.61283 -0.03837 3.09474 -2.98936 -0.89255 1.19800 0.17059 2.26740 -1.92523 -3.12241 0.01883 0.00127 -3.14067 3.12355 -0.02272 0.00033 3.13725 -1.54302 0.45066 2.63760 1.60176 -2.68774 -0.50081 3.13935 0.00029 -0.00539 3.13874 -3.14032 -0.01159 0.00442 3.13316 2.95441 -0.19592 0.88407 -2.26626 -1.14745 1.98540 -0.00146 -3.14041 3.14048 0.00153 -0.00177 3.14067 -3.13858 0.00385 0.00337 3.14003 -3.14077 -0.00411 -0.00143 -3.13988 -3.13000 0.01474 0.00003 -3.14029 3.13897 -0.00135 0.00158 -3.14129 -3.14086 -0.00054 -0.00032 3.13795 -3.13698 0.00129 -0.00065 -3.13891 3.13780 -0.00046</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">0.000055 0.000007 0.006598 0.001880</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">-3.054843e-08</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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 8 7 13 13 5 9 10 20 21 7 11 12 22 23 13 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4732 1.4439 1.5157 1.3933 1.2502 1.5184 1.4183 1.4149 1.1137 1.1084 1.5117 1.4185 1.4193 1.1008 1.1033 1.5361 1.1029 1.1131 1.412 1.098 1.4144 1.0933 1.4124 1.097 1.4122 1.0957 1.415 1.096 1.4134 1.0962 1.4146 1.0957 1.4149 1.0956 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">5 7 5 5 9 1 1 1 4 4 20 7 7 11 2 2 2 6 6 22 1 1 1 13 13 24 4 4 14 4 4 15 6 6 16 6 6 17 2 2 3 9 9 18 10 10 18 11 11 19 12 12 19 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 13 9 10 10 4 20 21 20 21 21 11 12 12 6 22 23 22 23 23 13 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 3 8 8 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">113.9956 116.5502 119.1476 121.6366 119.2076 109.1723 109.3668 109.0479 110.2023 110.7533 108.2721 120.4175 120.3816 119.2006 111.4379 102.4071 107.5134 112.2773 111.9656 110.7493 114.2039 106.4714 112.0199 108.5775 107.5612 107.7913 120.5529 119.8674 119.5797 120.2124 118.8368 120.9503 120.5052 119.5594 119.9352 120.3257 119.1878 120.4824 124.4239 108.7926 126.7815 120.0954 119.809 120.0954 120.4425 119.6121 119.9453 119.981 119.9821 120.0363 120.1454 119.8526 120.0017 119.4891 120.1911 120.3198 119.8413 120.035 120.1234</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 8 8 5 5 5 13 13 13 7 7 9 9 9 10 10 10 5 5 10 10 5 5 9 9 11 11 11 12 12 12 7 7 12 12 7 7 11 11 1 1 24 24 25 25 4 4 26 26 4 4 27 27 6 6 28 28 6 6 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">5 5 5 8 8 8 7 7 7 13 13 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">4 20 21 13 24 25 6 22 23 3 8 1 20 21 1 20 21 14 26 14 26 15 27 15 27 2 22 23 2 22 23 16 28 16 28 17 29 17 29 2 3 2 3 2 3 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">170.5476 49.8998 -68.326 71.5026 -168.6862 -51.0875 -87.9798 151.7958 35.0647 -2.175 177.3453 -171.2177 -51.0824 68.6996 9.8382 129.9735 -110.2445 -178.8949 1.0851 0.0752 -179.9448 178.9622 -1.3093 0.0187 179.7473 -88.4872 25.7367 151.0504 91.6953 -154.0808 -28.7671 179.8689 0.014 -0.3115 179.8336 -179.9225 -0.6559 0.2578 179.5243 169.2958 -11.1983 50.6738 -129.8202 -65.7157 113.7903 -0.0856 -179.9323 179.9344 0.0877 -0.1029 179.9458 -179.8256 0.2231 0.1917 179.911 -179.9539 -0.2346 -0.0851 -179.9037 -179.342 0.8393 0.0014 -179.9242 179.8477 -0.0779 0.0925 -179.982 -179.9564 -0.0308 -0.0152 179.7952 -179.7343 0.0761 -0.0378 -179.848 179.7806</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.666928"
                                 y3="-1.114372"
                                 z3="-0.151395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.609904"
                                 y3="-1.111509"
                                 z3="0.900176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.567389"
                                 y3="0.801491"
                                 z3="0.273008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.633752"
                                 y3="0.151194"
                                 z3="-0.466738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.169533"
                                 y3="0.093595"
                                 z3="-0.801411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.749639"
                                 y3="-0.018095"
                                 z3="0.601112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.668214"
                                 y3="-0.365585"
                                 z3="1.583563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.301442"
                                 y3="-1.405559"
                                 z3="-0.421801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.480698"
                                 y3="0.94741"
                                 z3="-1.253227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.153083"
                                 y3="-0.558346"
                                 z3="0.624431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.890459"
                                 y3="-0.825034"
                                 z3="0.490207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.617264"
                                 y3="1.12073"
                                 z3="-0.207823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.622083"
                                 y3="-0.405051"
                                 z3="0.262919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.840299"
                                 y3="1.030967"
                                 z3="-0.942898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.515245"
                                 y3="-0.474343"
                                 z3="0.925484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.898144"
                                 y3="-0.486803"
                                 z3="-0.418127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.625956"
                                 y3="1.453519"
                                 z3="-1.114615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.359964"
                                 y3="0.32058"
                                 z3="0.144644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.768052"
                                 y3="0.651941"
                                 z3="-1.21921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.986659"
                                 y3="0.015653"
                                 z3="-1.887279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.62083"
                                 y3="0.965779"
                                 z3="-0.385106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.982557"
                                 y3="-1.096061"
                                 z3="2.35242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.22482"
                                 y3="0.527366"
                                 z3="2.064594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.185766"
                                 y3="-2.427747"
                                 z3="0.002671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.090013"
                                 y3="-1.426567"
                                 z3="-1.5083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.084355"
                                 y3="1.501351"
                                 z3="-2.101296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.487528"
                                 y3="-1.177904"
                                 z3="1.22873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.9933"
                                 y3="-1.716877"
                                 z3="1.10626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.717942"
                                 y3="1.738639"
                                 z3="-0.130157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.497077"
                                 y3="1.650657"
                                 z3="-1.550945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.917459"
                                 y3="-1.028817"
                                 z3="1.771712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.784767"
                                 y3="-1.113005"
                                 z3="-0.501981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.522187"
                                 y3="2.338546"
                                 z3="-1.740514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.419556"
                                 y3="0.386913"
                                 z3="0.382027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.554411"
                                 y3="0.914146"
                                 z3="-1.924935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O3/c17-16(19-12-15-9-5-2-6-10-15)13-18-11-14-7-3-1-4-8-14/h1-10H,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,17,9,10,11,12,5,7,8,4,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:35OOO1C3CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;;s2s6;s1;s4;s4;s6;s6;s2s3s8;s9;s10;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.441430 0.000000 2.973688 2.267101 0.000000 2.359978 5.564063 4.315055 0.000000 1.460930 4.316459 3.024274 1.503084 0.000000 5.577391 2.421458 3.302437 7.462133 6.084089 0.000000 4.729082 1.464049 2.737350 6.647223 5.413201 1.501812 0.000000 1.422133 2.342506 2.471578 3.678286 2.425145 4.402575 3.731205 0.000000 3.658180 6.780245 5.275781 1.403511 2.504919 8.491715 7.802453 4.867639 0.000000 2.663088 5.796037 4.924988 1.401357 2.528344 7.921201 6.891095 4.080136 2.429039 0.000000 6.595051 3.318461 4.624034 8.633130 7.235720 1.401756 2.518907 5.303264 9.695344 9.048469 0.000000 5.737730 3.200007 3.104005 7.320128 5.907146 1.403147 2.513741 4.667353 8.167001 7.993137 2.427812 0.000000 2.431946 1.371484 1.207823 4.353612 3.028955 3.169498 2.435633 1.524059 5.492379 4.791284 4.295006 3.394218 0.000000 4.758779 7.968228 6.526067 2.422721 3.791201 9.769924 8.984885 6.073478 1.397069 2.798059 10.983975 9.486511 6.728932 0.000000 4.047079 7.153626 6.249153 2.422725 3.807691 9.281781 8.210597 5.464987 2.799723 1.397560 10.420707 9.339773 6.173377 2.421254 0.000000 7.595742 4.529590 5.527596 9.553347 8.097603 2.423759 3.801829 6.267295 10.510696 10.105405 1.398177 2.798357 5.320463 11.847787 11.492210 0.000000 6.864565 4.442445 4.338503 8.386809 6.937302 2.424314 3.797638 5.738778 9.121760 9.172972 2.799503 1.396596 4.624163 10.476189 10.522481 2.422480 0.000000 4.916433 8.132681 6.945212 2.799055 4.301890 10.125568 9.167841 6.325038 2.424582 2.423434 11.313879 10.015466 7.020649 1.399089 1.398272 12.297552 11.115742 0.000000 7.716153 4.989163 5.412576 9.445151 7.968159 2.799377 4.301150 6.458167 10.253065 10.163303 2.423578 2.422510 5.458474 11.617823 11.540408 1.398355 1.399232 12.208959 0.000000 2.095824 4.687821 3.436210 2.179271 1.103914 6.252867 5.818929 2.647154 2.736864 3.366238 7.324885 5.953631 3.406740 4.095517 4.539014 8.036230 6.811105 4.831924 7.809400 0.000000 2.093746 4.050274 2.290940 2.173032 1.111346 5.548204 4.903477 2.713922 2.988782 3.123208 6.809557 5.243383 2.707355 4.256677 4.354086 7.658071 6.308122 4.812100 7.442432 1.814688 0.000000 5.280827 1.998356 3.709137 7.299236 6.156782 2.194882 1.106141 4.310074 8.536782 7.361552 2.679810 3.445556 3.227282 9.655369 8.639173 4.067895 4.606675 9.703806 4.855001 6.626014 5.739025 0.000000 4.769865 2.102356 2.456014 6.393122 5.264264 2.182746 1.106956 4.037370 7.493220 6.628008 3.378359 2.730359 2.585382 8.622341 7.887306 4.548159 4.090304 8.799289 4.832534 5.797905 4.580640 1.814531 0.000000 1.985581 2.400506 3.326906 4.331269 3.307423 4.653167 3.859655 1.112846 5.604945 4.429543 5.345507 5.205673 2.193547 6.695562 5.750715 6.399867 6.282135 6.759747 6.813620 3.575658 3.704834 4.163289 4.335337 0.000000 2.103644 2.964749 2.927367 4.016499 2.671140 4.601776 4.277045 1.107079 4.997894 4.670213 5.400090 4.682293 2.165131 6.278928 6.021892 6.158706 5.539878 6.715432 6.222595 2.412652 3.054224 4.945208 4.684216 1.815093 0.000000 4.060551 6.946975 5.269331 2.167429 2.708878 8.425152 7.915859 5.057792 1.087731 3.417113 9.626798 7.940091 5.601289 2.155571 3.887443 10.316787 8.766148 3.408352 9.928217 2.579424 3.049771 8.747764 7.622924 5.921443 4.987897 0.000000 2.285468 5.108441 4.612349 2.159281 2.734098 7.356334 6.219239 3.595445 3.415180 1.091784 8.417874 7.604306 4.291736 3.889809 2.167624 9.554088 8.845579 3.416370 9.747128 3.658784 3.268701 6.567448 6.019762 3.737240 4.369928 4.315517 0.000000 6.804656 3.443299 5.159959 8.966049 7.630412 2.165116 2.731270 5.519618 10.120387 9.232046 1.088798 3.416475 4.641083 11.362947 10.583293 2.157679 3.888269 11.574651 3.408717 7.789914 7.291607 2.445693 3.690462 5.342843 5.723659 10.151317 8.498820 0.000000 5.231368 3.226868 2.380266 6.555706 5.200400 2.164548 2.714234 4.368949 7.328557 7.283991 3.417177 1.093903 3.023663 8.625824 8.590520 3.892198 2.165864 9.192104 3.416156 5.309372 4.414437 3.777398 2.554855 5.080151 4.449991 7.086109 6.990040 4.318168 0.000000 5.738856 8.908462 7.345377 3.409182 4.659815 10.602418 9.894086 7.000094 2.156149 3.886678 11.830948 10.216883 7.628793 1.088620 3.407685 12.629074 11.133333 2.159381 12.310194 4.809390 5.060239 10.613396 9.508175 7.673314 7.107854 2.479195 4.978427 12.264982 9.324321 0.000000 4.666120 7.578100 6.902854 3.408578 4.682704 9.790028 8.613307 6.040950 3.888446 2.156529 10.885535 9.972465 6.740263 3.408485 1.088724 12.029034 11.209660 2.159637 12.178741 5.470861 5.204930 8.919194 8.294829 6.159449 6.698941 4.976164 2.494318 10.952667 9.265315 4.307620 0.000000 8.458963 5.361460 6.551465 10.494998 9.040190 3.409933 4.674841 7.092699 11.476950 11.009678 2.157723 3.887052 6.250196 12.813404 12.399026 1.088697 3.409227 13.238476 2.159435 8.951583 8.659623 4.754439 5.483725 7.111368 6.955113 11.292939 10.417275 2.482026 4.980883 13.606819 12.904391 0.000000 7.263132 5.230441 4.696513 8.539693 7.120452 3.410836 4.668943 6.246977 9.122754 9.446971 3.888442 2.156642 5.172222 10.475069 10.759644 3.409481 1.088940 11.227075 2.160688 6.912485 6.438810 5.560494 4.799699 6.922504 5.958388 8.654688 9.237823 4.977201 2.491674 11.042342 11.517859 4.308879 0.000000 5.969181 9.167600 7.998441 3.886937 5.389740 11.178683 10.186906 7.384216 3.409560 3.409123 12.370004 11.076904 8.081420 2.159695 2.159516 13.370294 12.184906 1.087881 13.287107 5.899488 5.877823 10.690445 9.791054 7.771354 7.783588 4.304931 4.315832 12.610688 10.240037 2.486845 2.488335 14.310626 12.284921 0.000000 8.651632 6.044227 6.378721 10.320228 8.834184 3.888024 5.389786 7.392101 11.055584 11.104861 3.409750 3.408516 6.459064 12.434101 12.479158 2.159587 2.160204 13.092615 1.088650 8.588282 8.319153 5.924090 5.900110 7.766202 7.056975 10.656418 10.731394 4.306680 4.315033 13.077601 13.152484 2.487409 2.488546 14.172925 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3407103 0.1201276 0.1147520</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.96120 -9.94052 -9.91902 -9.91071 -9.90986 -9.90948 -9.90814 -9.90549 -9.90417 -9.89549 -9.89486 -9.89356 -9.89318 -9.88873 -1.04097 -0.96210 -0.95445 -0.79269 -0.77705 -0.72574 -0.70487 -0.68525 -0.67304 -0.66799 -0.63461 -0.59749 -0.55737 -0.55017 -0.53937 -0.52242 -0.50905 -0.47773 -0.47184 -0.46168 -0.45450 -0.43599 -0.42342 -0.42166 -0.40793 -0.40056 -0.39799 -0.38951 -0.38255 -0.37922 -0.37186 -0.36583 -0.36089 -0.34840 -0.33757 -0.31981 -0.31686 -0.31307 -0.30139 -0.29737 -0.29287 -0.27735 -0.26791 -0.25206 -0.23511 -0.23331 -0.22137 -0.21621 -0.20289</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.05319 -0.04703 -0.04157 -0.02748 -0.02440 0.05895 0.06657 0.09241 0.09745 0.10189 0.10458 0.11244 0.11471 0.12453 0.13034 0.13210 0.13702 0.14186 0.14516 0.14962 0.15256 0.15965 0.16113 0.17220 0.18174 0.18355 0.19343 0.19787 0.20840 0.22091 0.22638 0.22812 0.23100 0.24310 0.25609 0.25809 0.26776 0.27371 0.27896 0.28321 0.28722 0.29309 0.29771 0.31260 0.31876 0.32455 0.33328 0.33653 0.34282 0.34511 0.35069 0.35392 0.36631 0.36710 0.37134 0.37640 0.38242 0.38382 0.39078 0.39580 0.39724 0.40474 0.41209 0.41519 0.42305 0.42659 0.43035 0.44018 0.44550 0.45538 0.46578 0.46994 0.48867 0.49082 0.49835 0.50321 0.51594 0.53986 0.55125 0.55812 0.60983 0.61622 0.61934 0.62555 0.63838 0.64668 0.65887 0.65974 0.67128 0.68901 0.72566 0.73219 0.74519 0.75674 0.76346 0.79038 0.81231 0.84703 0.85314 0.87234 0.89914 0.90583 0.91013 0.91878 0.92870 0.93702 0.94655 0.95186 0.98044 0.98815 1.01062 1.02253 1.03851 1.04923 1.06618 1.10137 1.11057 1.11632 1.13937 1.14743 1.16094 1.18639 1.20113 1.25047 1.25524 1.29279 1.30259 1.33487 1.34606 1.36424 1.48879 1.49883 1.67275 1.72856 1.74705 22.29133 22.31687 22.37984 22.51795 22.53762 22.55176 22.56677 22.57397 22.59095 22.61589 22.65867 22.67128 22.67976 22.69970 22.78945 22.80272 41.50997 41.52848 41.53746</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13234 0.85940 0.94343 0.90307 1.02542 1.13052 1.27678 0.23822 0.32281 0.43370 1.13237 0.85926 0.95272 0.87576 1.06077 1.20816 1.16756 0.23454 0.37313 0.36888 1.13244 0.85923 0.97135 0.83952 1.21843 1.08144 1.11786 0.41653 0.19498 0.39469 1.17436 0.81398 0.75902 0.38326 0.89551 0.83591 0.87289 -0.13495 0.05770 -0.06976 1.17435 0.81409 0.74351 0.67462 0.90738 0.79851 0.90957 0.09459 0.10034 0.17357 1.17435 0.81400 0.75912 0.34488 0.88356 0.88426 0.84206 -0.06880 -0.12313 0.01277 1.17436 0.81408 0.74337 0.71145 0.80244 0.92924 0.88137 0.09411 0.23122 0.13413 1.17432 0.81411 0.74537 0.63393 0.73852 0.93140 0.95669 0.04456 0.16203 0.19064 1.17435 0.81407 0.75084 0.53351 0.92090 0.83407 0.87919 0.08241 0.20951 0.21894 1.17436 0.81401 0.75208 0.55143 0.93067 0.83207 0.86599 0.07046 0.21669 0.17693 1.17438 0.81404 0.75506 0.53260 0.88999 0.88536 0.84989 0.08704 0.21176 0.20787 1.17437 0.81400 0.75458 0.54958 0.91555 0.87366 0.83712 0.16837 0.14541 0.12573 1.17459 0.81398 0.81498 0.19416 0.81580 0.88460 0.77217 0.06948 0.05403 0.10718 1.17439 0.81414 0.75633 0.49997 0.92300 0.82861 0.86951 0.04668 0.19428 0.11879 1.17439 0.81412 0.75581 0.50540 0.92092 0.82511 0.87493 -0.00530 0.18270 0.17527 1.17439 0.81413 0.75641 0.50830 0.90444 0.87971 0.83796 0.15245 0.09707 0.10174 1.17438 0.81411 0.75605 0.51272 0.88746 0.88719 0.84762 0.00826 0.17251 0.18084 1.17439 0.81416 0.75568 0.51193 0.93631 0.82310 0.86270 0.15394 0.14020 0.07434 1.17440 0.81414 0.75710 0.51878 0.90009 0.87079 0.84714 0.11821 0.05797 0.17756 0.51715 0.28320 0.50637 0.23251 0.51350 0.25921 0.50840 0.25075 0.50534 0.23847 0.51124 0.28049 0.52061 0.24569 0.51307 0.21422 0.51925 0.24060 0.51236 0.20910 0.52007 0.25262 0.51986 0.25224 0.51923 0.24859 0.51898 0.24731 0.52002 0.25055 0.51908 0.24615</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3659 -0.2706 -0.7075</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4842</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.6209 -110.8227 -103.8501</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2845 -0.6993 -6.4319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1436 -6.0581 0.9145 -5.2845 -0.6993 -6.4319</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.9533 2.6662 26.6260 15.4559 0.7823 -5.0400 4.8746 3.4308 2.1463 3.0411</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10149.4724 -627.0187 -600.6664 -235.3840 -301.3615 29.9811 113.1658 -8.4436 110.7816 -1962.8071 -1885.7427 -188.7547 -155.5409 -8.8396 16.0701</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.733864"
                                 y3="-1.276702"
                                 z3="0.573128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.88128"
                                 y3="-1.509542"
                                 z3="1.209636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.517145"
                                 y3="0.386618"
                                 z3="1.342293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.486382"
                                 y3="0.084949"
                                 z3="-0.436665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.99759"
                                 y3="-0.212114"
                                 z3="-0.410498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.800536"
                                 y3="-0.0660"
                                 z3="0.509653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.073672"
                                 y3="-0.697707"
                                 z3="1.674884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.386078"
                                 y3="-1.793049"
                                 z3="0.53237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.002034"
                                 y3="0.942896"
                                 z3="-1.441399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.368045"
                                 y3="-0.455186"
                                 z3="0.529222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.83557"
                                 y3="-0.769706"
                                 z3="-0.157905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.457952"
                                 y3="1.240274"
                                 z3="0.072862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.676327"
                                 y3="-0.823648"
                                 z3="1.072077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.377948"
                                 y3="1.257785"
                                 z3="-1.47955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.746487"
                                 y3="-0.140966"
                                 z3="0.489288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.51406"
                                 y3="-0.182337"
                                 z3="-1.248585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.136655"
                                 y3="1.828647"
                                 z3="-1.016872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.256954"
                                 y3="0.715758"
                                 z3="-0.512223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.165457"
                                 y3="1.119015"
                                 z3="-1.680072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.654117"
                                 y3="-0.545178"
                                 z3="-1.416238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.421607"
                                 y3="0.691887"
                                 z3="-0.128322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.687388"
                                 y3="-1.452639"
                                 z3="2.189806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.702981"
                                 y3="0.057639"
                                 z3="2.388526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.380746"
                                 y3="-2.702762"
                                 z3="1.155821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.08197"
                                 y3="-2.084977"
                                 z3="-0.497855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.327744"
                                 y3="1.367345"
                                 z3="-2.19684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.964774"
                                 y3="-1.119147"
                                 z3="1.298468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.107021"
                                 y3="-1.778593"
                                 z3="0.176547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.653146"
                                 y3="1.780552"
                                 z3="0.583598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.763546"
                                 y3="1.921256"
                                 z3="-2.262106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.420845"
                                 y3="-0.565609"
                                 z3="1.241937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.313204"
                                 y3="-0.733034"
                                 z3="-1.75707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.866982"
                                 y3="2.838065"
                                 z3="-1.346562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.325314"
                                 y3="0.958113"
                                 z3="-0.541098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.69357"
                                 y3="1.576898"
                                 z3="-2.524055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O3/c17-16(19-12-15-9-5-2-6-10-15)13-18-11-14-7-3-1-4-8-14/h1-10H,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,17,9,10,11,12,5,7,8,4,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:35OOO1C3CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;;s2s6;s1;s4;s4;s6;s6;s2s3s8;s9;s10;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.678128 0.000000 2.902635 2.339633 0.000000 2.438257 5.836481 4.391347 0.000000 1.473235 4.399294 3.123244 1.518365 0.000000 5.665634 2.501466 3.417427 7.349659 5.872504 0.000000 4.966035 1.515694 2.796821 6.935813 5.504754 1.511670 0.000000 1.443884 2.383271 2.494542 3.752038 2.446493 4.528902 3.804600 0.000000 3.758928 6.903320 5.336794 1.418260 2.532707 8.105837 7.903697 4.945331 0.000000 2.759661 6.374065 5.023426 1.414925 2.561487 8.177871 7.533294 4.200708 2.443756 0.000000 6.629397 3.338465 4.715556 8.370366 6.860524 1.418495 2.543340 5.365568 9.093053 9.234587 0.000000 5.791406 3.367437 3.314894 7.058199 5.666216 1.419331 2.543602 4.918207 7.617927 8.020541 2.447672 0.000000 2.502644 1.393300 1.250240 4.519956 3.117986 3.263592 2.475177 1.536140 5.596901 5.086860 4.337633 3.604947 0.000000 4.890446 8.221083 6.593470 2.457879 3.838006 9.484403 9.230616 6.186612 1.412001 2.826541 10.496352 8.971255 6.891836 0.000000 4.171099 7.782977 6.343426 2.452855 3.856022 9.547339 8.916883 5.609386 2.818763 1.414365 10.620456 9.316809 6.485232 2.443081 0.000000 7.553057 4.582730 5.657341 9.040941 7.558317 2.457865 3.842885 6.370073 9.584330 10.044453 1.412422 2.828007 5.403740 10.989227 11.393938 0.000000 6.828930 4.602994 4.554773 7.841417 6.493178 2.456205 3.841607 5.997662 8.197746 8.940706 2.824490 1.412212 4.834485 9.542936 10.189425 2.448467 0.000000 5.060260 8.610901 7.031073 2.842480 4.360444 10.139452 9.687203 6.469348 2.449412 2.454321 11.197152 9.746632 7.276686 1.414979 1.413357 11.828168 10.465195 0.000000 7.643101 5.103483 5.592664 8.801686 7.395469 2.839395 4.351065 6.647899 9.172288 9.911950 2.448077 2.450113 5.612535 10.546224 11.196615 1.414645 1.414866 11.489036 0.000000 2.121100 4.508242 3.632096 2.171134 1.113741 5.804473 5.650689 2.638594 2.779877 3.340407 6.614367 5.615916 3.420559 4.137825 4.532318 7.179312 6.271171 4.857294 7.024652 0.000000 2.113026 4.188733 2.452480 2.174108 1.108421 5.315279 5.038855 2.771956 2.906163 3.229495 6.425682 4.914397 2.852916 4.218849 4.447434 7.079741 5.742475 4.850621 6.780839 1.800866 0.000000 5.659909 2.055723 3.761859 7.792657 6.373340 2.181394 1.100779 4.410907 8.834674 8.285075 2.701197 3.433055 3.272833 10.148442 9.675239 4.095477 4.609930 10.530567 4.875863 6.508357 6.006208 0.000000 4.976115 2.126271 2.445548 6.803724 5.477469 2.179467 1.103289 4.051253 7.772338 7.329353 3.422973 2.707564 2.572359 9.039014 8.662566 4.603079 4.097392 9.440757 4.872760 5.815834 4.873297 1.813695 0.000000 2.050391 2.558014 3.222615 4.466802 3.357211 4.985295 4.027739 1.102858 5.757612 4.619824 5.715989 5.608559 2.157658 6.899502 5.983162 6.847076 6.757305 6.999890 7.308121 3.590561 3.775719 4.379686 4.318420 0.000000 2.128161 2.664770 3.139087 4.037617 2.680457 4.490567 4.074725 1.113135 5.042341 4.699101 5.101735 4.890200 2.151895 6.339177 6.069628 5.958119 5.777770 6.780468 6.260885 2.384545 3.105182 4.672412 4.547301 1.790411 0.000000 4.147791 6.856711 5.316998 2.183558 2.730388 7.758348 7.760980 5.107845 1.097960 3.440241 8.681240 7.156352 5.614165 2.174821 3.916708 9.026527 7.571154 3.441333 8.512530 2.658592 2.892813 8.741113 7.688339 6.040770 5.033898 0.000000 2.351149 5.859748 4.728303 2.165501 2.759182 7.876001 7.061092 3.721305 3.429327 1.093258 8.926879 7.884531 4.656006 3.919726 2.187719 9.859684 8.926558 3.449575 9.861145 3.610845 3.432677 7.711114 6.857988 3.920897 4.385860 4.336546 0.000000 6.870726 3.397803 5.207116 8.814499 7.298902 2.179641 2.747332 5.504631 9.643606 9.573540 1.096995 3.441473 4.620059 11.040689 10.980813 2.178237 3.921484 11.654875 3.441886 7.054875 6.987074 2.484917 3.747533 5.650545 5.241594 9.309949 9.164662 0.000000 5.347221 3.436920 2.661047 6.450567 5.156384 2.175254 2.740350 4.691496 7.006690 7.368759 3.437530 1.095657 3.305796 8.308329 8.617132 3.923602 2.182800 9.040160 3.445800 5.287805 4.277340 3.755408 2.495732 5.443533 4.857233 6.608526 7.260590 4.342201 0.000000 5.873996 9.070101 7.402289 3.448149 4.707668 10.153990 10.022738 7.107905 2.175700 3.922551 11.135986 9.536867 7.753917 1.096026 3.438490 11.516801 9.978636 2.181460 10.973853 4.866847 4.991675 10.978289 9.837862 7.876439 7.172363 2.498841 5.015707 11.739043 8.885861 0.000000 4.787563 8.355677 7.003751 3.442674 4.735049 10.259751 9.505301 6.199073 3.914911 2.175809 11.344959 10.110321 7.103893 3.437862 1.096158 12.198015 11.058730 2.178495 12.067249 5.457840 5.333975 10.191254 9.216687 6.407623 6.746607 5.012862 2.518311 11.640365 9.395489 4.346822 0.000000 8.395278 5.389458 6.667380 9.921918 8.435278 3.449125 4.719546 7.158600 10.455263 10.926729 2.177631 3.923654 6.307667 11.862689 12.281401 1.095653 3.442015 12.714460 2.180215 7.976820 8.031844 4.794848 5.553813 7.561331 6.656697 9.876885 10.729502 2.507378 5.019249 12.375306 13.083504 0.000000 7.210131 5.420226 4.945800 7.904399 6.676302 3.447252 4.718068 6.562479 8.094571 9.065304 3.920087 2.176008 5.425701 9.379963 10.230531 3.441699 1.095602 10.377590 2.180000 6.475626 5.836040 5.563119 4.799641 7.416595 6.367956 7.392569 9.164721 5.017080 2.513414 9.717295 11.141128 4.348019 0.000000 6.123742 9.691015 8.085663 3.938365 5.456293 11.222185 10.760634 7.541500 3.443104 3.447962 12.288991 10.804416 8.354835 2.182368 2.182285 12.909326 11.504822 1.095885 12.543624 5.931967 5.924105 11.599534 10.486194 8.031722 7.856737 4.346208 4.358010 12.750197 10.075268 2.515677 2.513764 13.796657 11.377631 0.000000 8.538287 6.164423 6.569687 9.531770 8.174450 3.935235 5.446905 7.593445 9.776443 10.709247 3.441131 3.443150 6.623255 11.125256 11.954337 2.180357 2.181504 12.149240 1.095841 7.727805 7.559664 5.951751 5.948548 8.291821 7.132438 9.029678 10.731446 4.347024 4.352373 11.465282 12.865928 2.511574 2.512659 13.183564 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9064516 0.1278135 0.1174427</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= 206 207 208 208 208 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 8870 LenP2D= 28131.</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= 222 RedAO= T EigKep= 1.09D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35.</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">-843.547195749617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.569349860045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022154110428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.734809050708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165459190663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.223699062696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.511109988012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.804169128724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.580470066029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.847247699598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043078570873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848888943516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001641243918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848941991298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053047782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848949107578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007116281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848987895487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038787909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848988084821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848988070811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848988226647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848988238336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848988239065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848988239119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.848988239113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-843.848988239</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.406363392358e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.528266268545e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.563806916860e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 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">9.30804475e-01 -1.06466704e-01 -2.78371118e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012340705 -0.000587014 0.002294040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004958139 -0.022730407 0.000642932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011189270 0.068888027 -0.002027428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006769868 0.004669880 -0.007937767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000474653 0.000370504 0.009134396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003699991 -0.000760174 0.011475783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005658080 0.001167317 0.013349595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001865950 -0.013449176 0.004864043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000702699 0.001606824 -0.001854663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005769239 -0.005750074 0.007178160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001758437 -0.004807618 0.002808802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007602763 0.009125078 -0.000513303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007557611 -0.062761676 -0.003835128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006520172 0.006541814 -0.005914763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003574900 -0.003935212 0.006822904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008294546 -0.007085025 -0.000844743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001176296 0.007598357 -0.006301909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010382090 0.000678414 0.002345052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007674864 0.002609068 -0.006941626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554423 0.002944710 -0.005117066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002226488 0.000486034 -0.005035819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004362488 0.005355339 -0.000778497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001254037 -0.000373022 -0.001058688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009248842 0.007910125 -0.004194274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002544040 0.000382408 -0.003554342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002811593 0.002811715 -0.005020935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000734687 -0.000482683 -0.000704456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034409 -0.003773685 0.003702434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063943 0.000433053 0.001123301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313775 0.002766958 -0.002882993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001945795 -0.002491237 0.003855510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004068894 -0.002605071 -0.000463492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000318663 0.003764281 -0.002571109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005498668 0.000345748 0.001023096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003722078 0.001136418 -0.003067047</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068888027</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010615414</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862675044868</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862719863981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044819113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862719842922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862719969589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862720065889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862720069621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862720069796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862720069835</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">-843.862720069848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-843.862720070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.396479971963e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.494424068824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.547505683710e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.813650 -18.774564 -18.772051 -10.036088 -9.967751 -9.965752 -9.945943 -9.925848 -9.917292 -9.917033 -9.916287 -9.915010 -9.913292 -9.910044 -9.900249 -9.899707 -9.897983 -9.897677 -9.892727 -1.015099 -0.949036 -0.936422 -0.787886 -0.770167 -0.721268 -0.701308 -0.683723 -0.671045 -0.664700 -0.632562 -0.598983 -0.556819 -0.547293 -0.537286 -0.520571 -0.505829 -0.471232 -0.466529 -0.458042 -0.445780 -0.436332 -0.422734 -0.420566 -0.409247 -0.399473 -0.394277 -0.388290 -0.382332 -0.379745 -0.370192 -0.363676 -0.361211 -0.346624 -0.334406 -0.319786 -0.316697 -0.309393 -0.303425 -0.297436 -0.294378 -0.273678 -0.267108 -0.246051 -0.235940 -0.235143 -0.221160 -0.215995 -0.204751 -0.059425 -0.052932 -0.046957 -0.031165 -0.026668 0.034676 0.056300 0.087807 0.088907 0.093520 0.098754 0.108812 0.110520 0.122246 0.125394 0.130831 0.137749 0.138733 0.142960 0.146175 0.149706 0.152837 0.157023 0.167944 0.175170 0.179945 0.181178 0.194402 0.197867 0.208088 0.216586 0.221324 0.223962 0.239515 0.253813 0.257656 0.263847 0.268113 0.274933 0.280596 0.283727 0.289141 0.297643 0.308248 0.314610 0.316020 0.323666 0.330944 0.336226 0.338809 0.344603 0.348116 0.359471 0.360747 0.363393 0.371872 0.373714 0.380812 0.383257 0.389396 0.391206 0.401454 0.403004 0.409347 0.414746 0.419545 0.425452 0.429468 0.438864 0.448375 0.457239 0.464126 0.475147 0.478278 0.486218 0.489764 0.502940 0.527418 0.532785 0.546049 0.598770 0.605907 0.614298 0.614966 0.621679 0.631966 0.636397 0.649215 0.666499 0.670235 0.713412 0.719945 0.727301 0.747329 0.764919 0.786173 0.807035 0.846233 0.851410 0.877428 0.891164 0.902192 0.904425 0.914229 0.924840 0.941022 0.943033 0.966396 0.972430 0.986680 1.005046 1.017980 1.029617 1.050177 1.079957 1.089473 1.095706 1.102556 1.130248 1.140488 1.156107 1.178508 1.185624 1.230341 1.244338 1.271806 1.303233 1.313042 1.340685 1.367179 1.477841 1.492390 1.669115 1.710123 1.735425 22.286751 22.315456 22.376601 22.510434 22.532977 22.543126 22.560154 22.567950 22.584429 22.610487 22.643934 22.659618 22.663327 22.687544 22.765670 22.783075 41.502008 41.521758 41.528799</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.115752 29.117896 29.116941 15.957110 15.957152 15.957931 15.957935 15.955474 15.955171 15.956120 15.956063 15.955887 15.954841 15.955238 15.956022 15.955345 15.956043 15.956328 15.954779 2.481624 2.526260 2.796542 1.501467 1.498533 1.591505 1.599199 1.608139 1.688207 1.635317 1.694401 1.667237 1.438720 1.599105 1.475601 1.521632 1.690294 1.135483 1.284142 1.120653 1.368638 1.541945 1.420844 1.338611 1.838816 1.366288 1.416487 1.282414 1.206714 1.468628 1.501141 1.197743 1.506425 1.461748 1.168467 1.546575 1.674868 1.034182 1.570781 1.495941 1.454644 2.045884 2.295919 2.354075 1.247218 1.256408 1.576476 1.308425 1.675602 1.666396 2.145765 1.382370 1.376653 1.408070 2.155393 1.828248 1.527721 1.407800 1.403521 1.568388 1.407708 1.522289 1.224758 1.357763 1.267776 1.318560 1.380638 1.454519 1.211595 1.193504 1.278058 1.179762 1.392110 1.662589 1.685841 1.457670 1.762301 1.316749 1.442946 1.065433 1.138976 1.299644 1.128112 1.246920 1.585111 1.451662 1.331942 1.203916 1.376814 1.351047 1.519732 1.584615 1.504888 1.667486 1.683605 1.780184 1.760290 1.646090 1.726250 1.416788 1.619739 1.823931 1.721700 1.993580 1.831146 1.867086 1.623945 1.787997 1.556650 1.576929 1.553386 1.709024 1.652134 1.808282 1.973376 1.807130 2.054461 1.949654 2.415737 2.277163 1.986305 2.496702 1.752097 1.848302 1.731128 1.918847 1.952789 2.121153 2.098928 2.161461 2.172397 2.232028 2.834923 2.076609 2.717515 3.358896 1.918657 1.943689 2.352969 2.645702 2.745333 2.628922 2.431217 2.524912 2.663505 2.710227 2.726983 2.769684 2.855661 2.867179 2.892557 2.898137 2.920225 2.897623 2.907828 2.998959 2.811002 2.948734 2.987754 2.899247 2.964683 3.022219 3.050572 2.720921 2.811795 2.697891 2.719612 2.685542 2.624781 2.760845 2.621041 2.716495 2.902037 2.762468 2.710642 2.809355 2.710489 2.868046 2.815886 2.922035 2.910622 5.125183 5.140708 5.146638 57.409645 57.408168 57.406715 57.409234 57.406507 57.406275 57.400551 57.393850 57.398257 57.399760 57.387025 57.388397 57.394567 57.396007 57.381214 57.380958 105.848727 105.846211 105.842783</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.396479971963D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7214.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T13:29:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.265705 -0.233164 -0.226456 0.412079 -0.390536 0.476926 -0.515779 -0.391576 -0.417793 -0.384687 -0.407985 -0.358377 0.299028 -0.225698 -0.223352 -0.226607 -0.241143 -0.246746 -0.236180 0.199645 0.261117 0.227295 0.240843 0.256186 0.208263 0.233702 0.272713 0.240154 0.278542 0.227310 0.227899 0.232180 0.233711 0.229426 0.234765</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.96575 -9.94594 -9.92585 -9.91729 -9.91703 -9.91629 -9.91501 -9.91329 -9.91004 -9.90025 -9.89971 -9.89798 -9.89768 -9.89273 -1.01510 -0.94904 -0.93642 -0.78789 -0.77017 -0.72127 -0.70131 -0.68372 -0.67105 -0.66470 -0.63256 -0.59898 -0.55682 -0.54729 -0.53729 -0.52057 -0.50583 -0.47123 -0.46653 -0.45804 -0.44578 -0.43633 -0.42273 -0.42057 -0.40925 -0.39947 -0.39428 -0.38829 -0.38233 -0.37974 -0.37019 -0.36368 -0.36121 -0.34662 -0.33441 -0.31979 -0.31670 -0.30939 -0.30342 -0.29744 -0.29438 -0.27368 -0.26711 -0.24605 -0.23594 -0.23514 -0.22116 -0.21599 -0.20475</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.05942 -0.05293 -0.04696 -0.03117 -0.02667 0.03468 0.05630 0.08781 0.08891 0.09352 0.09875 0.10881 0.11052 0.12225 0.12539 0.13083 0.13775 0.13873 0.14296 0.14618 0.14971 0.15284 0.15702 0.16794 0.17517 0.17994 0.18118 0.19440 0.19787 0.20809 0.21659 0.22132 0.22396 0.23951 0.25381 0.25766 0.26385 0.26811 0.27493 0.28060 0.28373 0.28914 0.29764 0.30825 0.31461 0.31602 0.32367 0.33094 0.33623 0.33881 0.34460 0.34812 0.35947 0.36075 0.36339 0.37187 0.37371 0.38081 0.38326 0.38940 0.39121 0.40145 0.40300 0.40935 0.41475 0.41954 0.42545 0.42947 0.43886 0.44837 0.45724 0.46413 0.47515 0.47828 0.48622 0.48976 0.50294 0.52742 0.53278 0.54605 0.59877 0.60591 0.61430 0.61497 0.62168 0.63197 0.63640 0.64922 0.66650 0.67023 0.71341 0.71994 0.72730 0.74733 0.76492 0.78617 0.80703 0.84623 0.85141 0.87743 0.89116 0.90219 0.90443 0.91423 0.92484 0.94102 0.94303 0.96640 0.97243 0.98668 1.00505 1.01798 1.02962 1.05018 1.07996 1.08947 1.09571 1.10256 1.13025 1.14049 1.15611 1.17851 1.18562 1.23034 1.24434 1.27181 1.30323 1.31304 1.34068 1.36718 1.47784 1.49239 1.66912 1.71012 1.73542 22.28675 22.31546 22.37660 22.51043 22.53298 22.54313 22.56015 22.56795 22.58443 22.61049 22.64393 22.65962 22.66333 22.68754 22.76567 22.78308 41.50201 41.52176 41.52880</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="222">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="222">-18.81365 -18.77456 -18.77205 -10.03609 -9.96775 -9.96575 -9.94594 -9.92585 -9.91729 -9.91703 -9.91629 -9.91501 -9.91329 -9.91004 -9.90025 -9.89971 -9.89798 -9.89768 -9.89273 -1.01510 -0.94904 -0.93642 -0.78789 -0.77017 -0.72127 -0.70131 -0.68372 -0.67105 -0.66470 -0.63256 -0.59898 -0.55682 -0.54729 -0.53729 -0.52057 -0.50583 -0.47123 -0.46653 -0.45804 -0.44578 -0.43633 -0.42273 -0.42057 -0.40925 -0.39947 -0.39428 -0.38829 -0.38233 -0.37974 -0.37019 -0.36368 -0.36121 -0.34662 -0.33441 -0.31979 -0.31670 -0.30939 -0.30342 -0.29744 -0.29438 -0.27368 -0.26711 -0.24605 -0.23594 -0.23514 -0.22116 -0.21599 -0.20475 -0.05942 -0.05293 -0.04696 -0.03117 -0.02667 0.03468 0.05630 0.08781 0.08891 0.09352 0.09875 0.10881 0.11052 0.12225 0.12539 0.13083 0.13775 0.13873 0.14296 0.14618 0.14971 0.15284 0.15702 0.16794 0.17517 0.17994 0.18118 0.19440 0.19787 0.20809 0.21659 0.22132 0.22396 0.23951 0.25381 0.25766 0.26385 0.26811 0.27493 0.28060 0.28373 0.28914 0.29764 0.30825 0.31461 0.31602 0.32367 0.33094 0.33623 0.33881 0.34460 0.34812 0.35947 0.36075 0.36339 0.37187 0.37371 0.38081 0.38326 0.38940 0.39121 0.40145 0.40300 0.40935 0.41475 0.41954 0.42545 0.42947 0.43886 0.44837 0.45724 0.46413 0.47515 0.47828 0.48622 0.48976 0.50294 0.52742 0.53278 0.54605 0.59877 0.60591 0.61430 0.61497 0.62168 0.63197 0.63640 0.64922 0.66650 0.67023 0.71341 0.71994 0.72730 0.74733 0.76492 0.78617 0.80703 0.84623 0.85141 0.87743 0.89116 0.90219 0.90443 0.91423 0.92484 0.94102 0.94303 0.96640 0.97243 0.98668 1.00505 1.01798 1.02962 1.05018 1.07996 1.08947 1.09571 1.10256 1.13025 1.14049 1.15611 1.17851 1.18562 1.23034 1.24434 1.27181 1.30323 1.31304 1.34068 1.36718 1.47784 1.49239 1.66912 1.71012 1.73542 22.28675 22.31546 22.37660 22.51043 22.53298 22.54313 22.56015 22.56795 22.58443 22.61049 22.64393 22.65962 22.66333 22.68754 22.76567 22.78308 41.50201 41.52176 41.52880</array>
                        <matrix cols="222"
                                dataType="xsd:double"
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                               size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13237 0.85940 0.94425 0.90874 1.04543 1.16036 1.21056 0.28708 0.32852 0.39202 1.13244 0.85924 0.95383 0.89657 0.98419 1.18567 1.23391 0.16890 0.38030 0.45730 1.13253 0.85915 0.97534 0.86338 1.28524 1.05217 1.03920 0.44038 0.22186 0.37978 1.17440 0.81400 0.75778 0.40716 0.88798 0.82604 0.86984 -0.13688 0.06532 -0.05104 1.17438 0.81411 0.74176 0.67321 0.92470 0.83885 0.83848 0.10933 0.12464 0.12932 1.17439 0.81405 0.75799 0.36782 0.85022 0.89460 0.84515 0.01771 -0.16600 -0.01706 1.17441 0.81407 0.74380 0.71811 0.77059 0.90974 0.90987 0.10235 0.20470 0.13850 1.17434 0.81412 0.74367 0.63407 0.74197 0.90549 0.96680 0.06254 0.15018 0.19239 1.17438 0.81410 0.74983 0.54639 0.91923 0.82572 0.87077 0.11013 0.18986 0.18075 1.17439 0.81403 0.75168 0.56623 0.90970 0.82892 0.87340 0.03679 0.23143 0.21356 1.17441 0.81406 0.75497 0.54663 0.84349 0.90815 0.85360 0.13708 0.20695 0.13763 1.17441 0.81403 0.75551 0.55999 0.85843 0.89167 0.85526 0.20567 0.09904 0.15137 1.17469 0.81399 0.81432 0.22953 0.83016 0.86264 0.73316 0.04351 0.05940 0.15090 1.17442 0.81417 0.75585 0.51272 0.90968 0.82280 0.87007 -0.00259 0.21069 0.15661 1.17442 0.81414 0.75564 0.51754 0.91855 0.81541 0.86732 0.05191 0.16239 0.13865 1.17442 0.81416 0.75604 0.52129 0.85573 0.89435 0.85400 0.19107 0.04127 0.12286 1.17442 0.81415 0.75621 0.52179 0.83996 0.91303 0.85077 0.09311 0.16499 0.10107 1.17442 0.81418 0.75521 0.52560 0.93015 0.81672 0.85630 0.14610 0.15510 0.06871 1.17443 0.81417 0.75728 0.53189 0.84349 0.89115 0.86306 0.13367 0.03950 0.18224 0.51285 0.29297 0.50791 0.23471 0.51442 0.25858 0.50885 0.24773 0.50842 0.22791 0.50629 0.27498 0.51619 0.25911 0.51236 0.21423 0.51554 0.24940 0.51227 0.22028 0.51650 0.26017 0.51631 0.26045 0.51574 0.25500 0.51554 0.25403 0.51621 0.25819 0.51559 0.25279</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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                     </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">1.14908176e+00 -2.06786933e-01 -5.70796035e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9207 -0.5256 -1.4508</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3033</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.0116 -107.8245 -106.2036</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4347 -0.8988 -7.2780</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.6683 -3.1446 -1.5237 -4.4347 -0.8988 -7.2780</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.8658 8.4642 12.2486 20.9639 0.2675 -16.7618 17.8325 5.3056 -3.9463 5.7327</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9670.2582 -822.0980 -839.3534 -229.0904 -325.7931 70.5295 203.1221 -53.3150 196.4510 -1866.9327 -1753.0812 -258.1098 -89.9712 -26.2726 9.7479</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">-843.8627201</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.482E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.363E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.4707935,-2.3379418,-1.1328517,-3.2971153,-0.6682332,-5.4109834</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1490818 -0.2067869 -0.570796</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.73386372"
                        y3="-1.27670194"
                        z3="0.5731285">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011456 0.000011708 0.000018162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000073600 -0.000002151 0.000009738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002735 -0.000007666 -0.000002133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001258 0.000002947 -0.000009528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002170 -0.000007478 -0.000011838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000333 0.000023933 -0.000014045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000058906 -0.000052793 -0.000003296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000032986 -0.000011524 -0.000007310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002451 0.000002864 0.000005732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001193 -0.000006086 0.000001164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002575 -0.000005215 -0.000005462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005180 -0.000020758 0.000009091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000043576 0.000018479 -0.000005639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000378 0.000002458 0.000005546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001712 -0.000005239 0.000005763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003133 0.000004152 -0.000000407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001415 0.000015049 -0.000002870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000975 -0.000004065 0.000008439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005217 0.000005786 0.000003252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001760 0.000009851 0.000000050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002101 -0.000003373 0.000005912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006112 0.000003670 -0.000006011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006290 -0.000000126 -0.000001509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004954 -0.000001217 -0.000010558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002246 0.000006262 -0.000006957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001014 0.000004788 0.000004021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003110 -0.000006794 -0.000000459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001269 0.000001580 -0.000010571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003576 0.000000719 0.000005560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002474 0.000005065 0.000008056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000241 -0.000006937 0.000001779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001254 0.000007757 -0.000006680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001306 0.000005063 0.000006714</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001057 0.000009769 0.000001047</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="1.88128025"
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                        x3="0.51714549"
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                        x3="-1.99759011"
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                        x3="3.80053633"
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                        y3="-0.69770714"
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                        x3="-0.38607838"
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                        id="a35"
                        x3="5.69356969"
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
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                  <bond atomRefs2="a3 a13" order="S"/>
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                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
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                  <bond atomRefs2="a10 a15" order="S"/>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16O3/c17-16(19-12-15-9-5-2-6-10-15)13-18-11-14-7-3-1-4-8-14/h1-10H,11-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,17,9,10,11,12,5,7,8,4,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:35OOO1C3CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;;s2s6;s1;s4;s4;s6;s6;s2s3s8;s9;s10;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290300</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H16O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.73386"
                        y3="-1.2767"
                        z3="0.57313"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.88128"
                        y3="-1.50954"
                        z3="1.20964"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.51715"
                        y3="0.38662"
                        z3="1.34229"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.48638"
                        y3="0.08495"
                        z3="-0.43667"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.99759"
                        y3="-0.21211"
                        z3="-0.4105"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.80054"
                        y3="-0.0660"
                        z3="0.50965"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.07367"
                        y3="-0.69771"
                        z3="1.67488"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38608"
                        y3="-1.79305"
                        z3="0.53237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.00203"
                        y3="0.9429"
                        z3="-1.4414"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.36805"
                        y3="-0.45519"
                        z3="0.52922"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.83557"
                        y3="-0.76971"
                        z3="-0.15791"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.45795"
                        y3="1.24027"
                        z3="0.07286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.67633"
                        y3="-0.82365"
                        z3="1.07208"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.37795"
                        y3="1.25779"
                        z3="-1.47955"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.74649"
                        y3="-0.14097"
                        z3="0.48929"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.51406"
                        y3="-0.18234"
                        z3="-1.24859"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.13666"
                        y3="1.82865"
                        z3="-1.01687"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.25695"
                        y3="0.71576"
                        z3="-0.51222"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.16546"
                        y3="1.11902"
                        z3="-1.68007"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.65412"
                        y3="-0.54518"
                        z3="-1.41624"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.42161"
                        y3="0.69189"
                        z3="-0.12832"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.68739"
                        y3="-1.45264"
                        z3="2.18981"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.70298"
                        y3="0.05764"
                        z3="2.38853"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.38075"
                        y3="-2.70276"
                        z3="1.15582"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.08197"
                        y3="-2.08498"
                        z3="-0.49786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.32774"
                        y3="1.36735"
                        z3="-2.19684"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.96477"
                        y3="-1.11915"
                        z3="1.29847"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.10702"
                        y3="-1.77859"
                        z3="0.17655"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.65315"
                        y3="1.78055"
                        z3="0.5836"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.76355"
                        y3="1.92126"
                        z3="-2.26211"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.42084"
                        y3="-0.56561"
                        z3="1.24194"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.3132"
                        y3="-0.73303"
                        z3="-1.75707"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.86698"
                        y3="2.83807"
                        z3="-1.34656"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.32531"
                        y3="0.95811"
                        z3="-0.5411"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.69357"
                        y3="1.5769"
                        z3="-2.52406"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C16H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H16O3/c17-16(19-12-15-9-5-2-6-10-15)13-18-11-14-7-3-1-4-8-14/h1-10H,11-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,17,9,10,11,12,5,7,8,4,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:35OOO1C3CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;;s2s6;s1;s4;s4;s6;s6;s2s3s8;s9;s10;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/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-11331.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=000290300-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290300</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000136 0.000036 0.079119 0.029266</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.607005e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1263.4076258627</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.733864"
                                 y3="-1.276702"
                                 z3="0.573128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.88128"
                                 y3="-1.509542"
                                 z3="1.209636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.517145"
                                 y3="0.386618"
                                 z3="1.342293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.486382"
                                 y3="0.084949"
                                 z3="-0.436665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.99759"
                                 y3="-0.212114"
                                 z3="-0.410498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.800536"
                                 y3="-0.0660"
                                 z3="0.509653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.073672"
                                 y3="-0.697707"
                                 z3="1.674884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.386078"
                                 y3="-1.793049"
                                 z3="0.53237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.002034"
                                 y3="0.942896"
                                 z3="-1.441399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.368045"
                                 y3="-0.455186"
                                 z3="0.529222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.83557"
                                 y3="-0.769706"
                                 z3="-0.157905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.457952"
                                 y3="1.240274"
                                 z3="0.072862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.676327"
                                 y3="-0.823648"
                                 z3="1.072077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.377948"
                                 y3="1.257785"
                                 z3="-1.47955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.746487"
                                 y3="-0.140966"
                                 z3="0.489288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.51406"
                                 y3="-0.182337"
                                 z3="-1.248585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.136655"
                                 y3="1.828647"
                                 z3="-1.016872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.256954"
                                 y3="0.715758"
                                 z3="-0.512223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.165457"
                                 y3="1.119015"
                                 z3="-1.680072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.654117"
                                 y3="-0.545178"
                                 z3="-1.416238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.421607"
                                 y3="0.691887"
                                 z3="-0.128322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.687388"
                                 y3="-1.452639"
                                 z3="2.189806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.702981"
                                 y3="0.057639"
                                 z3="2.388526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.380746"
                                 y3="-2.702762"
                                 z3="1.155821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.08197"
                                 y3="-2.084977"
                                 z3="-0.497855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.327744"
                                 y3="1.367345"
                                 z3="-2.19684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.964774"
                                 y3="-1.119147"
                                 z3="1.298468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.107021"
                                 y3="-1.778593"
                                 z3="0.176547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.653146"
                                 y3="1.780552"
                                 z3="0.583598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.763546"
                                 y3="1.921256"
                                 z3="-2.262106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.420845"
                                 y3="-0.565609"
                                 z3="1.241937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.313204"
                                 y3="-0.733034"
                                 z3="-1.75707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.866982"
                                 y3="2.838065"
                                 z3="-1.346562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.325314"
                                 y3="0.958113"
                                 z3="-0.541098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.69357"
                                 y3="1.576898"
                                 z3="-2.524055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O3/c17-16(19-12-15-9-5-2-6-10-15)13-18-11-14-7-3-1-4-8-14/h1-10H,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,17,9,10,11,12,5,7,8,4,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:35OOO1C3CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;;s2s6;s1;s4;s4;s6;s6;s2s3s8;s9;s10;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.678128 0.000000 2.902635 2.339634 0.000000 2.438256 5.836480 4.391347 0.000000 1.473234 4.399294 3.123243 1.518365 0.000000 5.665634 2.501466 3.417427 7.349658 5.872503 0.000000 4.966035 1.515695 2.796821 6.935813 5.504754 1.511671 0.000000 1.443885 2.383270 2.494541 3.752038 2.446493 4.528902 3.804600 0.000000 3.758927 6.903320 5.336794 1.418260 2.532706 8.105836 7.903696 4.945331 0.000000 2.759660 6.374064 5.023425 1.414925 2.561487 8.177870 7.533293 4.200708 2.443756 0.000000 6.629398 3.338466 4.715557 8.370366 6.860524 1.418496 2.543341 5.365568 9.093053 9.234587 0.000000 5.791406 3.367438 3.314895 7.058199 5.666216 1.419332 2.543603 4.918207 7.617927 8.020541 2.447673 0.000000 2.502644 1.393300 1.250240 4.519955 3.117986 3.263592 2.475177 1.536140 5.596901 5.086860 4.337634 3.604947 0.000000 4.890446 8.221083 6.593470 2.457880 3.838007 9.484403 9.230617 6.186613 1.412002 2.826542 10.496352 8.971255 6.891836 0.000000 4.171099 7.782977 6.343426 2.452856 3.856022 9.547339 8.916883 5.609387 2.818763 1.414366 10.620457 9.316809 6.485232 2.443082 0.000000 7.553057 4.582730 5.657342 9.040941 7.558317 2.457865 3.842886 6.370072 9.584329 10.044453 1.412421 2.828007 5.403741 10.989228 11.393938 0.000000 6.828930 4.602995 4.554773 7.841417 6.493178 2.456205 3.841607 5.997662 8.197746 8.940706 2.824490 1.412211 4.834485 9.542936 10.189425 2.448467 0.000000 5.060260 8.610901 7.031072 2.842481 4.360444 10.139452 9.687203 6.469349 2.449413 2.454322 11.197153 9.746632 7.276686 1.414979 1.413357 11.828169 10.465195 0.000000 7.643101 5.103483 5.592665 8.801686 7.395469 2.839395 4.351066 6.647899 9.172288 9.911950 2.448078 2.450113 5.612535 10.546225 11.196615 1.414646 1.414866 11.489037 0.000000 2.121100 4.508242 3.632095 2.171133 1.113741 5.804473 5.650689 2.638594 2.779876 3.340407 6.614367 5.615916 3.420559 4.137826 4.532318 7.179312 6.271170 4.857295 7.024652 0.000000 2.113026 4.188733 2.452480 2.174108 1.108421 5.315278 5.038855 2.771956 2.906162 3.229495 6.425682 4.914397 2.852916 4.218850 4.447434 7.079741 5.742475 4.850622 6.780839 1.800866 0.000000 5.659909 2.055723 3.761859 7.792657 6.373340 2.181395 1.100779 4.410907 8.834673 8.285074 2.701197 3.433056 3.272833 10.148443 9.675239 4.095477 4.609931 10.530567 4.875864 6.508357 6.006208 0.000000 4.976116 2.126271 2.445549 6.803724 5.477469 2.179467 1.103288 4.051252 7.772338 7.329353 3.422973 2.707565 2.572359 9.039014 8.662567 4.603078 4.097393 9.440757 4.872761 5.815834 4.873297 1.813694 0.000000 2.050392 2.558013 3.222615 4.466802 3.357211 4.985295 4.027738 1.102859 5.757612 4.619824 5.715989 5.608559 2.157657 6.899503 5.983163 6.847076 6.757305 6.999891 7.308121 3.590561 3.775719 4.379686 4.318420 0.000000 2.128160 2.664770 3.139087 4.037616 2.680456 4.490567 4.074726 1.113134 5.042340 4.699100 5.101735 4.890200 2.151895 6.339177 6.069628 5.958119 5.777770 6.780468 6.260886 2.384545 3.105182 4.672412 4.547301 1.790410 0.000000 4.147790 6.856711 5.316997 2.183557 2.730388 7.758348 7.760980 5.107845 1.097959 3.440241 8.681241 7.156351 5.614165 2.174821 3.916708 9.026528 7.571154 3.441333 8.512531 2.658592 2.892813 8.741113 7.688339 6.040770 5.033898 0.000000 2.351149 5.859748 4.728303 2.165501 2.759182 7.876001 7.061092 3.721306 3.429327 1.093257 8.926880 7.884532 4.656006 3.919726 2.187718 9.859685 8.926558 3.449575 9.861145 3.610845 3.432677 7.711114 6.857989 3.920898 4.385860 4.336546 0.000000 6.870726 3.397803 5.207117 8.814499 7.298902 2.179642 2.747333 5.504630 9.643606 9.573540 1.096994 3.441473 4.620059 11.040689 10.980813 2.178237 3.921484 11.654875 3.441886 7.054875 6.987074 2.484918 3.747534 5.650544 5.241595 9.309949 9.164663 0.000000 5.347221 3.436920 2.661047 6.450567 5.156383 2.175253 2.740349 4.691496 7.006690 7.368759 3.437531 1.095657 3.305795 8.308329 8.617132 3.923603 2.182800 9.040160 3.445800 5.287805 4.277340 3.755407 2.495732 5.443532 4.857233 6.608526 7.260589 4.342201 0.000000 5.873996 9.070101 7.402289 3.448149 4.707669 10.153989 10.022738 7.107905 2.175701 3.922552 11.135987 9.536867 7.753918 1.096026 3.438491 11.516802 9.978635 2.181460 10.973854 4.866847 4.991675 10.978290 9.837862 7.876440 7.172363 2.498841 5.015707 11.739043 8.885861 0.000000 4.787562 8.355677 7.003750 3.442674 4.735049 10.259750 9.505301 6.199073 3.914911 2.175809 11.344959 10.110320 7.103892 3.437861 1.096157 12.198014 11.058729 2.178495 12.067249 5.457839 5.333975 10.191254 9.216686 6.407623 6.746606 5.012861 2.518310 11.640364 9.395488 4.346821 0.000000 8.395278 5.389458 6.667381 9.921918 8.435278 3.449126 4.719547 7.158599 10.455263 10.926729 2.177631 3.923654 6.307667 11.862690 12.281401 1.095653 3.442015 12.714461 2.180215 7.976820 8.031844 4.794848 5.553813 7.561331 6.656698 9.876886 10.729503 2.507378 5.019250 12.375306 13.083504 0.000000 7.210131 5.420226 4.945800 7.904399 6.676302 3.447251 4.718067 6.562478 8.094571 9.065304 3.920087 2.176007 5.425701 9.379963 10.230531 3.441699 1.095602 10.377591 2.180000 6.475625 5.836040 5.563119 4.799641 7.416595 6.367956 7.392569 9.164721 5.017080 2.513414 9.717295 11.141127 4.348019 0.000000 6.123742 9.691015 8.085662 3.938365 5.456293 11.222184 10.760633 7.541500 3.443104 3.447962 12.288991 10.804415 8.354835 2.182368 2.182284 12.909326 11.504822 1.095884 12.543624 5.931967 5.924105 11.599533 10.486193 8.031722 7.856736 4.346207 4.358009 12.750197 10.075267 2.515677 2.513763 13.796657 11.377631 0.000000 8.538287 6.164423 6.569687 9.531769 8.174450 3.935235 5.446906 7.593444 9.776443 10.709247 3.441131 3.443150 6.623256 11.125257 11.954338 2.180357 2.181505 12.149241 1.095841 7.727805 7.559664 5.951752 5.948548 8.291821 7.132438 9.029678 10.731447 4.347023 4.352374 11.465283 12.865927 2.511573 2.512659 13.183564 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H16O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.706893"
                                 y3="-1.299235"
                                 z3="-0.466381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.918706"
                                 y3="-1.852857"
                                 z3="-0.188611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.535651"
                                 y3="-0.634527"
                                 z3="1.252471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.487514"
                                 y3="0.346432"
                                 z3="-0.208962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.995325"
                                 y3="0.144123"
                                 z3="-0.403582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.812515"
                                 y3="-0.306322"
                                 z3="0.339643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.108142"
                                 y3="-1.590554"
                                 z3="0.713481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.354161"
                                 y3="-1.610965"
                                 z3="-0.863549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.025839"
                                 y3="1.654865"
                                 z3="-0.30729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.35031"
                                 y3="-0.73451"
                                 z3="0.089636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.846305"
                                 y3="-0.310701"
                                 z3="-0.631639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.449815"
                                 y3="0.917975"
                                 z3="0.959359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.704558"
                                 y3="-1.292715"
                                 z3="0.203014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.405522"
                                 y3="1.880171"
                                 z3="-0.108635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.732537"
                                 y3="-0.508453"
                                 z3="0.286564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.503787"
                                 y3="0.888572"
                                 z3="-0.984339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.10751"
                                 y3="2.117288"
                                 z3="0.608037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.265622"
                                 y3="0.796921"
                                 z3="0.189631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.135193"
                                 y3="2.105535"
                                 z3="-0.36437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.661552"
                                 y3="0.628938"
                                 z3="-1.349081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.425646"
                                 y3="0.590672"
                                 z3="0.435857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.736897"
                                 y3="-2.477212"
                                 z3="0.539646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.738638"
                                 y3="-1.571095"
                                 z3="1.752871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.330558"
                                 y3="-2.694104"
                                 z3="-1.069829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.060524"
                                 y3="-1.080474"
                                 z3="-1.797049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.366325"
                                 y3="2.501438"
                                 z3="-0.539389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.929603"
                                 y3="-1.74113"
                                 z3="0.159868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.133253"
                                 y3="-1.254099"
                                 z3="-1.112323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.645941"
                                 y3="0.922433"
                                 z3="1.703826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.808729"
                                 y3="2.896193"
                                 z3="-0.188619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.392154"
                                 y3="-1.353183"
                                 z3="0.516559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.302143"
                                 y3="0.87508"
                                 z3="-1.734605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.822397"
                                 y3="3.057713"
                                 z3="1.09245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.336874"
                                 y3="0.969821"
                                 z3="0.342885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.647011"
                                 y3="3.035975"
                                 z3="-0.634908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O3/c17-16(19-12-15-9-5-2-6-10-15)13-18-11-14-7-3-1-4-8-14/h1-10H,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,17,9,10,11,12,5,7,8,4,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:35OOO1C3CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;;s2s6;s1;s4;s4;s6;s6;s2s3s8;s9;s10;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9064515 0.1278135 0.1174427</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= 10731 NPrTT= 55062 LenC2= 8870 LenP2D= 28131.</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= 222 RedAO= T EigKep= 1.09D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35.</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">-843.569488741685</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.529712294601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039776447084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.719036399809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189324105208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.727187117535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008150717726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.840854011914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113666894379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.861898918798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021044906885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862519939796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000621020998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862684751353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164811556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862691989569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007238216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862688236013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003753555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862688534624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862688778615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862688926579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862688956610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862688958241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862688958422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862688958451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-843.862688958</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.396482030195e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.494424206191e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.547505688350e+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=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   939524096 MDV=   632986712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986712 LenY=   632936987</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=  24753 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523520 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=311923009.</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= 24753 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.46D+02 7.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 9.14D+01 2.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.51D-01 6.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.39D-04 1.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.32D-08 1.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.57D-12 1.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 6.29D-16 2.35D-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 507 with 108 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 174.54 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">227.928 3.972 182.819 -29.016 1.538 112.866</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">353.983 5.610 371.117 -79.277 13.888 213.144</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">PT2207.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T13:38:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.81363 -18.77457 -18.77205 -10.03607 -9.96774 -9.96575 -9.94594 -9.92587 -9.91730 -9.91704 -9.91629 -9.91502 -9.91330 -9.91004 -9.90024 -9.89970 -9.89797 -9.89767 -9.89272 -1.01509 -0.94904 -0.93642 -0.78789 -0.77015 -0.72127 -0.70131 -0.68373 -0.67104 -0.66470 -0.63256 -0.59898 -0.55682 -0.54729 -0.53729 -0.52057 -0.50583 -0.47123 -0.46652 -0.45803 -0.44578 -0.43632 -0.42274 -0.42057 -0.40924 -0.39947 -0.39427 -0.38829 -0.38234 -0.37974 -0.37019 -0.36368 -0.36121 -0.34662 -0.33441 -0.31979 -0.31670 -0.30938 -0.30343 -0.29743 -0.29438 -0.27368 -0.26710 -0.24605 -0.23595 -0.23515 -0.22116 -0.21600 -0.20475</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.05944 -0.05292 -0.04697 -0.03117 -0.02666 0.03468 0.05630 0.08782 0.08892 0.09353 0.09876 0.10883 0.11053 0.12225 0.12540 0.13083 0.13775 0.13874 0.14296 0.14616 0.14971 0.15285 0.15702 0.16795 0.17519 0.17995 0.18119 0.19440 0.19787 0.20810 0.21658 0.22132 0.22395 0.23949 0.25379 0.25765 0.26386 0.26809 0.27492 0.28061 0.28374 0.28916 0.29765 0.30826 0.31461 0.31603 0.32368 0.33095 0.33623 0.33881 0.34459 0.34812 0.35946 0.36077 0.36341 0.37187 0.37371 0.38082 0.38326 0.38939 0.39123 0.40142 0.40300 0.40938 0.41475 0.41961 0.42547 0.42952 0.43885 0.44838 0.45724 0.46410 0.47519 0.47826 0.48619 0.48979 0.50294 0.52738 0.53279 0.54608 0.59877 0.60587 0.61429 0.61496 0.62170 0.63198 0.63641 0.64924 0.66644 0.67029 0.71341 0.71993 0.72730 0.74732 0.76487 0.78616 0.80706 0.84624 0.85141 0.87741 0.89116 0.90218 0.90443 0.91423 0.92484 0.94100 0.94303 0.96638 0.97244 0.98668 1.00507 1.01799 1.02963 1.05017 1.07995 1.08951 1.09570 1.10256 1.13023 1.14048 1.15609 1.17850 1.18563 1.23036 1.24434 1.27177 1.30325 1.31304 1.34071 1.36717 1.47783 1.49242 1.66914 1.71014 1.73544 22.28675 22.31546 22.37661 22.51043 22.53299 22.54313 22.56016 22.56796 22.58443 22.61050 22.64392 22.65962 22.66333 22.68755 22.76566 22.78308 41.50202 41.52176 41.52880</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.268651 -0.252419 -0.249149 0.385465 -0.368809 0.460779 -0.486215 -0.385635 -0.381264 -0.400102 -0.376755 -0.365356 0.288086 -0.224350 -0.216019 -0.225102 -0.229527 -0.242490 -0.230882 0.194187 0.257365 0.227047 0.243433 0.263676 0.218725 0.224727 0.273364 0.235059 0.267424 0.223279 0.223257 0.229215 0.230441 0.225576 0.231620</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.268651 -0.252419 -0.249149 0.385465 0.082743 0.460779 -0.015736 0.096765 -0.156537 -0.126737 -0.141696 -0.097932 0.288086 -0.001070 0.007238 0.004113 0.000914 -0.016914 0.000738</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">1.14372827e+00 2.79332860e-01 -5.50528417e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.27927605e+02 3.97195104e+00 1.82818894e+02 -2.90162944e+01 1.53807467e+00 1.12866386e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6991 -5.0275 -0.0007 -0.0003 0.0003 1.0015 3.0870 11.0227 25.2398</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">-5.7575 10.6777 25.1209 32.8671 46.7548 67.0737 100.3149 136.7242 161.2269 194.1712 206.1982 223.8175 267.4467 321.3959 364.4596 372.5794 401.8742 403.3432 446.6346 463.9389 503.5165 535.1201 589.0455 607.0828 616.0940 617.2084 659.4892 702.5489 702.8505 737.9186 755.4065 806.6696 817.3055 822.5929 856.4712 857.0668 869.9755 908.0715 917.4983 936.0982 976.5010 978.7456 982.0835 989.3705 990.5454 993.6861 1001.3634 1006.0550 1019.9308 1026.8187 1027.1417 1076.2321 1084.4099 1091.2776 1132.1429 1170.9990 1174.0095 1185.4957 1189.6891 1207.1722 1222.5152 1222.6384 1230.6122 1233.4543 1314.5705 1330.8779 1335.4101 1349.1052 1364.4042 1385.8363 1392.7178 1429.1398 1439.2392 1442.5655 1462.2939 1472.7988 1484.9770 1485.9820 1594.4860 1594.7820 1614.5161 1618.7334 1646.2750 2923.4833 2941.8286 3003.6452 3040.7808 3076.2873 3110.1053 3117.0520 3121.4922 3125.1445 3129.5275 3139.1025 3141.5890 3152.5305 3157.9666 3166.1312 3177.8371</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.1642 5.1338 4.0454 4.6072 4.1144 7.8101 4.0969 4.5446 5.2668 6.1316 2.8749 4.3632 5.5458 3.6481 3.2551 2.9704 2.8401 2.8056 4.4370 2.8174 4.6631 3.3281 5.3075 4.4860 6.2955 6.1896 6.0844 2.2368 1.8673 1.3704 2.1311 4.2543 3.5746 5.0610 1.2545 1.2872 5.0133 1.3693 4.1020 1.5270 1.8694 1.3749 1.4166 6.1917 5.5365 1.3683 1.3356 2.0832 1.8079 2.2098 2.1708 3.4769 2.1472 1.5188 4.6029 1.0521 1.0541 1.1129 1.1179 1.2708 2.1726 2.4526 1.1498 1.1125 1.3705 1.2589 1.2304 1.3637 1.8991 8.1846 3.2118 1.1372 1.9614 2.1756 1.1319 1.1166 2.2877 2.2187 6.0883 6.1454 6.0709 6.0011 9.5177 1.0639 1.0677 1.0953 1.0588 1.0918 1.0873 1.1067 1.0874 1.0868 1.0875 1.0932 1.0921 1.0964 1.0988 1.1016 1.0956</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0001 0.0003 0.0015 0.0029 0.0053 0.0207 0.0243 0.0501 0.0807 0.1362 0.0720 0.1288 0.2337 0.2220 0.2548 0.2429 0.2702 0.2689 0.5215 0.3573 0.6965 0.5615 1.0850 0.9741 1.4079 1.3892 1.5591 0.6505 0.5435 0.4397 0.7165 1.6311 1.4069 2.0177 0.5422 0.5571 2.2356 0.6653 2.0345 0.7884 1.0503 0.7760 0.8050 3.5709 3.2006 0.7960 0.7891 1.2423 1.1081 1.3728 1.3494 2.3727 1.4876 1.0657 3.4760 0.8500 0.8560 0.9216 0.9322 1.0911 1.9131 2.1601 1.0260 0.9973 1.3954 1.3138 1.2928 1.4624 2.0829 9.2612 3.6705 1.3684 2.3938 2.6675 1.4260 1.4270 2.9723 2.8865 9.1199 9.2088 9.3236 9.2647 15.1979 5.3574 5.4444 5.8221 5.7681 6.0878 6.1966 6.3356 6.2425 6.2536 6.2752 6.3468 6.3508 6.4199 6.4565 6.5063 6.5185</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0258 0.0935 0.0671 0.1064 0.8415 2.1160 3.1444 2.1350 3.3042 8.2227 4.8753 3.9465 9.2456 3.0453 4.9009 9.7756 0.0590 0.0312 2.5153 9.2987 6.7259 1.4652 11.1688 16.0197 0.6132 0.7804 18.9248 11.3633 70.2341 84.2402 67.8670 1.6411 10.5598 0.6723 0.2512 1.7839 51.9635 6.7954 37.4472 0.8921 7.5446 0.0455 0.3714 0.2870 0.5598 0.2735 0.3317 0.8343 5.4095 11.7420 13.8195 320.4906 231.4229 6.1890 94.5653 0.2124 0.0371 1.3379 0.0658 2.8214 11.6952 19.7938 13.2388 4.8331 3.0644 0.4644 8.4219 11.6934 4.3079 0.8522 2.8880 19.8227 11.6065 8.9520 15.3131 14.9825 7.0927 14.2633 1.5566 1.2724 0.3852 11.6252 151.6707 37.5370 44.0599 14.7954 31.9242 8.7603 10.6522 4.1165 5.5313 1.2785 1.5692 35.9108 18.3224 26.6056 33.9641 18.1102 6.1139</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="35">15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">256.10994</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -3.0E-4 -0.00163 3.0E-4 1.0 0.00126 0.00163 -0.00126 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.04350 0.00613 0.00564</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.90645 0.12781 0.11744</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">733076.1</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="98">15.36 36.14 47.29 67.27 96.50 144.33 196.72 231.97 279.37 296.67 322.02 384.80 462.42 524.38 536.06 578.21 580.32 642.61 667.50 724.45 769.92 847.50 873.46 886.42 888.02 948.86 1010.81 1011.24 1061.70 1086.86 1160.62 1175.92 1183.53 1232.27 1233.13 1251.70 1306.51 1320.07 1346.83 1404.97 1408.19 1413.00 1423.48 1425.17 1429.69 1440.74 1447.49 1467.45 1477.36 1477.83 1548.46 1560.22 1570.10 1628.90 1684.80 1689.14 1705.66 1711.70 1736.85 1758.92 1759.10 1770.57 1774.66 1891.37 1914.83 1921.35 1941.06 1963.07 1993.91 2003.81 2056.21 2070.74 2075.53 2103.91 2119.03 2136.55 2137.99 2294.11 2294.53 2322.93 2328.99 2368.62 4206.24 4232.63 4321.57 4375.00 4426.09 4474.74 4484.74 4491.13 4496.38 4502.69 4516.46 4520.04 4535.78 4543.60 4555.35 4572.19</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.279214</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.295635</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.296579</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.231354</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-843.583475</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-843.567054</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-843.566110</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-843.631335</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">185.514</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">63.505</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">137.279</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.521</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.423</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">183.736</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">57.544</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">60.335</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.881</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.182</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.648</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.950</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.237</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.448</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.917</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.849</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.535</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.188</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.077</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.928</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.733</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.613</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.303</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.545</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.103</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.528</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.069</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.466</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.956</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.463</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.950</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.368</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.806</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.330</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.755</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.242</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.649</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.172</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.576</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.055</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.469</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.017</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.438</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.998</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.423</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.996</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.103318e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.014174</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">50.689509</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.861954e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.935484</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.969542</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.161100e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.207095</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.897534</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.744038e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.871595</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.822433</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9071 0.7100 -1.3993</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3035</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.9047 -99.7663 -114.3785</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3790 -3.7011 -0.8478</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7785 4.9169 -9.6953 -2.3790 -3.7011 -0.8478</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.6816 -1.8367 -2.7650 13.2447 8.1583 -14.9583 24.4380 -8.3990 3.5632 0.9601</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9674.3983 -1198.3020 -402.4250 -7.2804 -382.8890 15.4664 1.0073 -0.7063 5.3124 -1719.3366 -1900.4301 -285.9060 -63.4844 12.6701 4.6228</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="154">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="68">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-843.862689</scalar>
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                  <atom elementType="H"
                        id="a34"
                        x3="-7.325314"
                        y3="0.958113"
                        z3="-0.541098"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.69357"
                        y3="1.576898"
                        z3="-2.524055"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16O3/c17-16(19-12-15-9-5-2-6-10-15)13-18-11-14-7-3-1-4-8-14/h1-10H,11-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,17,9,10,11,12,5,7,8,4,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:35OOO1C3CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;;s2s6;s1;s4;s4;s6;s6;s2s3s8;s9;s10;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
