<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257993</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.77475"
                        y3="-0.39845"
                        z3="0.26971"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.27415"
                        y3="-0.2581"
                        z3="0.41315"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.14254"
                        y3="-0.20308"
                        z3="0.2577"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.07402"
                        y3="0.73241"
                        z3="-0.09651"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.92022"
                        y3="0.35685"
                        z3="-0.13692"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.45779"
                        y3="0.17829"
                        z3="0.02716"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.55312"
                        y3="0.89011"
                        z3="-0.25795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.79824"
                        y3="0.97983"
                        z3="-0.0787"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.85125"
                        y3="-1.37098"
                        z3="0.63604"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.89919"
                        y3="-0.13309"
                        z3="0.32946"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.20244"
                        y3="1.01508"
                        z3="-0.04209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.23228"
                        y3="-1.3360"
                        z3="0.67197"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.23215"
                        y3="-0.94415"
                        z3="-0.56485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.93199"
                        y3="1.16936"
                        z3="0.40479"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.53862"
                        y3="-1.42584"
                        z3="-0.44697"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.23409"
                        y3="0.67945"
                        z3="0.52398"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.54071"
                        y3="-0.61766"
                        z3="0.09831"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.0721"
                        y3="0.90369"
                        z3="0.08974"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.17261"
                        y3="1.03806"
                        z3="-1.13011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.11618"
                        y3="1.56026"
                        z3="0.61185"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.49525"
                        y3="-0.85892"
                        z3="0.37829"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.25566"
                        y3="1.87363"
                        z3="-0.36787"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.29334"
                        y3="-2.27097"
                        z3="0.89071"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.49483"
                        y3="1.92826"
                        z3="-0.59385"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.71678"
                        y3="1.9343"
                        z3="-0.30349"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.82091"
                        y3="-2.20711"
                        z3="0.95632"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.45663"
                        y3="-1.57568"
                        z3="-0.9951"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.69894"
                        y3="2.17839"
                        z3="0.7388"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.77542"
                        y3="-2.43477"
                        z3="-0.78133"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.01344"
                        y3="1.30973"
                        z3="0.94936"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.55661"
                        y3="-0.99574"
                        z3="0.19088"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.09133"
                        y3="0.52388"
                        z3="0.23947"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.85443"
                        y3="1.72123"
                        z3="0.78275"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.91398"
                        y3="1.19733"
                        z3="-0.95179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C16H16O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1699999999999</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/C16H16O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,6,13,14,7,11,12,8,9,4,5,10,3,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s4;s5s6;s3;s3;s2;s8s10;s9s10;s5;s5;s13;s14;s15s16;s2;s4;s4;s6;s8;s9;s7;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/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-28889.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=000257993.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257993</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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="34">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="34">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="34">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 4 10 18 8 9 6 19 20 7 13 14 7 21 24 11 22 12 23 11 12 25 26 15 27 16 28 17 29 17 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3817 1.4606 1.3832 1.4461 1.3937 1.4175 1.4957 1.1057 1.106 1.4724 1.4046 1.4062 1.3371 1.0957 1.0927 1.4051 1.0848 1.3819 1.0891 1.3935 1.4174 1.0853 1.0891 1.3974 1.0888 1.3963 1.0881 1.3981 1.089 1.3992 1.0888 1.0879 1.098 1.0936 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 10 1 1 8 1 1 1 6 6 19 7 7 13 4 4 7 5 5 6 3 3 11 3 3 12 2 2 11 8 8 10 9 9 10 5 5 15 5 5 16 13 13 17 14 14 17 15 15 16 2 2 2 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">4 18 8 9 9 6 19 20 19 20 20 13 14 14 7 21 21 6 24 24 11 22 22 12 23 23 11 12 12 10 25 25 10 26 26 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">117.6191 117.5411 126.0041 112.0925 121.9034 103.2999 108.5895 108.6026 112.7093 112.5468 110.6974 121.1041 119.3709 119.5223 122.8908 114.1316 122.9763 123.3866 114.7648 121.8464 119.0238 121.8916 119.0846 119.0594 119.153 121.7876 125.9898 112.11 121.9001 119.075 119.2474 121.6776 119.0383 121.7795 119.1823 120.0782 119.964 119.9565 120.0745 119.9976 119.9262 120.2487 119.7861 119.9652 120.2421 119.8489 119.909 119.8327 120.1061 120.0612 101.7603 110.4294 110.422 110.913 110.9139 111.9628</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">4 4 3 3 3 18 18 10 10 10 1 1 9 9 1 1 8 8 1 1 19 19 20 20 13 13 14 14 7 7 14 14 7 7 13 13 4 4 21 21 3 3 22 22 3 3 23 23 2 2 12 12 2 2 11 11 5 5 27 27 5 5 28 28 13 13 29 29 14 14 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 3 4 4 4 10 10 18 18 18 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 13 13 13 13 14 14 14 14 7 7 7 7 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">8 9 6 19 20 11 12 32 33 34 11 22 11 22 12 23 12 23 7 21 7 21 7 21 6 24 6 24 15 27 15 27 16 28 16 28 5 24 5 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.2707 179.7568 -179.8064 60.3234 -60.1175 0.1074 -179.9029 179.9415 62.1264 -62.2454 -179.9447 0.0525 0.0254 -179.9774 179.9492 -0.0691 -0.0246 179.9571 -178.1818 2.2235 -61.1793 119.226 64.8778 -114.7169 -42.0984 138.4418 138.5047 -40.955 -179.6301 -0.0439 -0.2342 179.352 179.8775 -0.5992 0.471 179.9944 -179.8421 -0.4196 -0.283 179.1395 -0.006 179.9905 179.9967 -0.0068 0.0045 179.9925 -179.9767 0.0113 179.9749 -0.0215 -0.0138 179.9897 -179.9756 0.036 0.0146 -179.9738 -0.0868 179.9275 -179.673 0.3413 -0.3883 179.6423 -179.9119 0.1187 0.1726 -179.8737 -179.8418 0.112 0.0655 -179.8883 -179.9651 0.0811</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 7847 LenP2D= 25296.</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= 212 RedAO= T EigKep= 6.21D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 24 out of a maximum of 173</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="96">0.00180 0.00319 0.00929 0.01060 0.01719 0.01747 0.01859 0.01871 0.01944 0.01961 0.02008 0.02035 0.02062 0.02068 0.02086 0.02090 0.02100 0.02103 0.02107 0.02118 0.02120 0.02124 0.02157 0.02190 0.02280 0.02618 0.03015 0.06771 0.06887 0.09859 0.10587 0.11460 0.13759 0.14309 0.15401 0.15870 0.15954 0.16000 0.16000 0.16000 0.16002 0.16014 0.16017 0.16024 0.16064 0.16108 0.16332 0.19596 0.21539 0.21998 0.22021 0.22052 0.22725 0.22907 0.23069 0.23354 0.24657 0.24936 0.25068 0.26323 0.30047 0.31726 0.33105 0.33850 0.33888 0.33955 0.34359 0.34393 0.34409 0.34661 0.34908 0.34919 0.34940 0.34950 0.35018 0.35053 0.35119 0.35404 0.35466 0.37735 0.39097 0.40549 0.41203 0.41402 0.41821 0.42421 0.45111 0.45433 0.45650 0.46150 0.46306 0.46503 0.48587 0.48904 0.50721 0.58573</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.05830347D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00232575 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000120 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">2.66419 2.79650 2.66181 2.76305 2.67093 2.68316 2.83665 2.09720 2.10288 2.79084 2.69281 2.69008 2.57530 2.07399 2.08099 2.67929 2.06726 2.65014 2.06768 2.66997 2.68325 2.06776 2.06759 2.66213 2.07038 2.66663 2.07380 2.67717 2.07096 2.67106 2.07057 2.07033 2.07885 2.09436 2.09434 2.04178 2.04414 2.18233 2.01132 2.08952 1.87798 1.92254 1.89193 1.94166 1.93516 1.89409 2.15070 2.07150 2.06098 2.15319 2.01063 2.11928 2.22259 2.00752 2.05308 2.09514 2.11687 2.07116 2.09879 2.07123 2.11317 2.18091 2.01167 2.09060 2.09446 2.07464 2.11409 2.09787 2.11372 2.07159 2.10786 2.09356 2.08176 2.11538 2.07853 2.08928 2.10240 2.08964 2.09115 2.09488 2.09242 2.09588 2.08487 2.09831 2.10001 1.83709 1.94491 1.94456 1.91325 1.91332 1.90943 -0.04442 3.10268 -3.05855 1.10529 -0.96471 -0.00400 3.13645 -3.13846 1.07211 -1.06595 -3.13745 -0.00123 -0.00159 3.13463 3.13758 -0.00249 0.00118 -3.13889 -2.19976 0.95609 -0.09241 3.06344 2.01721 -1.11012 0.00796 -3.13398 -3.13232 0.00892 -3.13716 0.00361 0.00312 -3.13929 3.13814 -0.00106 -0.00220 -3.14140 -3.10252 0.03943 0.02396 -3.11728 0.00040 3.14065 -3.13595 0.00430 0.00043 -3.14105 3.14046 -0.00101 -3.14158 0.00139 0.00120 -3.13902 3.14105 -0.00066 -0.00162 3.13986 -0.00243 3.13983 3.13998 -0.00095 0.00058 -3.14051 3.13976 -0.00133 0.00073 -3.14048 -3.14153 0.00044 0.00020 3.14141 3.14129 -0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">-0.00005 0.00011 -0.00002 -0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00003 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 -0.00006 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00005 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="163">-0.00001 0.00038 -0.00003 -0.00003 0.00002 0.00007 0.00007 -0.00006 -0.00007 -0.00002 -0.00001 -0.00001 0.00007 -0.00005 0.00001 0.00000 0.00000 -0.00008 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00012 0.00000 0.00013 -0.00006 -0.00007 -0.00024 -0.00019 -0.00017 -0.00003 0.00040 0.00022 0.00004 -0.00006 0.00002 -0.00013 0.00016 -0.00004 0.00009 -0.00004 -0.00005 0.00002 0.00004 -0.00006 0.00005 -0.00011 0.00006 0.00005 -0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00007 -0.00007 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00106 -0.00093 0.00022 0.00052 0.00047 0.00048 0.00041 -0.00037 -0.00039 -0.00037 0.00012 0.00019 -0.00002 0.00005 -0.00013 -0.00012 -0.00001 0.00000 -0.00023 0.00005 -0.00064 -0.00035 -0.00011 0.00018 -0.00255 -0.00243 -0.00235 -0.00222 0.00002 -0.00030 -0.00019 -0.00050 0.00004 -0.00011 0.00023 0.00009 -0.00006 -0.00019 -0.00036 -0.00048 0.00004 -0.00003 -0.00003 -0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00011 -0.00005 -0.00004 0.00003 0.00008 0.00009 0.00002 0.00002 0.00007 -0.00011 0.00039 0.00020 -0.00016 -0.00009 -0.00002 0.00005 0.00000 -0.00011 0.00019 0.00007 0.00004 0.00016 -0.00002 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">-0.00011 0.00027 -0.00006 -0.00002 -0.00010 0.00006 0.00000 -0.00001 -0.00003 0.00006 0.00003 0.00009 -0.00008 0.00002 0.00001 0.00008 0.00004 0.00003 -0.00001 -0.00005 0.00009 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00016 -0.00002 -0.00020 0.00014 0.00006 -0.00005 0.00012 -0.00023 0.00009 0.00004 0.00003 0.00017 -0.00006 -0.00010 -0.00007 -0.00033 0.00039 0.00022 -0.00014 -0.00008 -0.00001 -0.00005 0.00006 -0.00004 0.00002 0.00001 -0.00009 0.00006 0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00005 0.00002 -0.00007 0.00006 -0.00004 -0.00003 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00007 0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00002 -0.00089 -0.00079 0.00114 0.00099 0.00103 0.00087 0.00080 -0.00055 -0.00055 -0.00058 0.00012 -0.00002 0.00001 -0.00013 -0.00013 -0.00011 -0.00003 -0.00001 -0.00067 -0.00056 -0.00050 -0.00039 -0.00038 -0.00027 0.00069 0.00107 0.00076 0.00113 0.00006 0.00022 0.00000 0.00016 -0.00013 -0.00005 -0.00007 0.00001 0.00064 0.00026 0.00052 0.00014 -0.00002 0.00006 0.00011 0.00019 0.00007 -0.00003 0.00005 -0.00004 -0.00002 -0.00010 0.00006 -0.00002 -0.00001 0.00008 -0.00008 0.00001 -0.00004 0.00001 -0.00020 -0.00015 0.00018 0.00004 0.00010 -0.00004 0.00014 0.00003 0.00009 -0.00003 -0.00021 -0.00009 -0.00007 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">-0.00012 0.00065 -0.00008 -0.00005 -0.00008 0.00013 0.00007 -0.00007 -0.00010 0.00004 0.00002 0.00007 -0.00002 -0.00003 0.00002 0.00008 0.00003 -0.00004 0.00001 -0.00007 0.00012 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00002 -0.00006 0.00008 -0.00001 -0.00029 -0.00008 -0.00040 0.00006 0.00044 0.00024 0.00021 -0.00013 -0.00008 -0.00020 -0.00016 0.00036 0.00031 -0.00018 -0.00014 0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00008 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00008 -0.00006 0.00004 0.00006 -0.00010 0.00006 -0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00196 -0.00172 0.00136 0.00151 0.00149 0.00135 0.00120 -0.00092 -0.00094 -0.00095 0.00024 0.00017 -0.00001 -0.00008 -0.00026 -0.00024 -0.00004 -0.00001 -0.00090 -0.00050 -0.00114 -0.00074 -0.00049 -0.00009 -0.00186 -0.00136 -0.00159 -0.00109 0.00008 -0.00008 -0.00019 -0.00034 -0.00009 -0.00016 0.00016 0.00010 0.00059 0.00008 0.00016 -0.00035 0.00002 0.00003 0.00008 0.00010 0.00007 -0.00002 0.00005 -0.00005 -0.00013 -0.00015 0.00002 0.00001 0.00007 0.00017 -0.00007 0.00003 0.00004 -0.00010 0.00019 0.00006 0.00001 -0.00005 0.00008 0.00001 0.00014 -0.00009 0.00027 0.00005 -0.00017 0.00006 -0.00010 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">2.66407 2.79715 2.66173 2.76300 2.67085 2.68329 2.83672 2.09713 2.10278 2.79088 2.69283 2.69016 2.57528 2.07396 2.08101 2.67937 2.06730 2.65009 2.06768 2.66991 2.68337 2.06777 2.06759 2.66214 2.07037 2.66663 2.07380 2.67719 2.07097 2.67107 2.07057 2.07033 2.07885 2.09436 2.09434 2.04150 2.04412 2.18227 2.01140 2.08950 1.87770 1.92247 1.89153 1.94172 1.93560 1.89434 2.15091 2.07138 2.06090 2.15299 2.01047 2.11964 2.22290 2.00734 2.05294 2.09515 2.11686 2.07116 2.09880 2.07114 2.11324 2.18088 2.01170 2.09060 2.09447 2.07462 2.11409 2.09784 2.11381 2.07154 2.10790 2.09362 2.08166 2.11544 2.07849 2.08925 2.10242 2.08964 2.09113 2.09487 2.09243 2.09588 2.08484 2.09829 2.10005 1.83711 1.94490 1.94459 1.91326 1.91327 1.90943 -0.04638 3.10096 -3.05720 1.10680 -0.96322 -0.00265 3.13765 -3.13938 1.07117 -1.06690 -3.13721 -0.00106 -0.00159 3.13455 3.13732 -0.00273 0.00114 -3.13891 -2.20066 0.95558 -0.09355 3.06270 2.01673 -1.11021 0.00610 -3.13534 -3.13391 0.00783 -3.13708 0.00353 0.00294 -3.13963 3.13805 -0.00121 -0.00205 -3.14130 -3.10193 0.03951 0.02412 -3.11763 0.00042 3.14068 -3.13587 0.00439 0.00050 -3.14107 3.14051 -0.00106 3.14147 0.00124 0.00122 -3.13901 3.14112 -0.00049 -0.00168 3.13989 -0.00239 3.13973 3.14017 -0.00089 0.00059 -3.14057 3.13984 -0.00132 0.00086 -3.14057 -3.14126 0.00049 0.00003 3.14147 3.14119 -0.00056</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">0.000107 0.000016 0.008733 0.002326</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">-2.266494e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 4 10 18 8 9 6 19 20 7 13 14 7 21 24 11 22 12 23 11 12 25 26 15 27 16 28 17 29 17 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4098 1.4798 1.4086 1.4621 1.4134 1.4199 1.5011 1.1098 1.1128 1.4768 1.425 1.4235 1.3628 1.0975 1.1012 1.4178 1.0939 1.4024 1.0942 1.4129 1.4199 1.0942 1.0941 1.4087 1.0956 1.4111 1.0974 1.4167 1.0959 1.4135 1.0957 1.0956 1.1001 1.1083 1.1083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 10 1 1 8 1 1 1 6 6 19 7 7 13 4 4 7 5 5 6 3 3 11 3 3 12 2 2 11 8 8 10 9 9 10 5 5 15 5 5 16 13 13 17 14 14 17 15 15 16 2 2 2 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">4 18 8 9 9 6 19 20 19 20 20 13 14 14 7 21 21 6 24 24 11 22 22 12 23 23 11 12 12 10 25 25 10 26 26 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">116.9854 117.1206 125.0384 115.2403 119.7206 107.6005 110.1536 108.3994 111.2488 110.8766 108.5236 123.2259 118.6884 118.0857 123.3686 115.2005 121.4257 127.345 115.0222 117.6328 120.0425 121.288 118.6688 120.2519 118.6725 121.0756 124.957 115.2604 119.7825 120.0036 118.8679 121.1285 120.1989 121.1075 118.6936 120.7717 119.9522 119.2761 121.2023 119.0907 119.7068 120.4584 119.7273 119.8143 120.0276 119.887 120.0853 119.454 120.2245 120.3214 105.2574 111.4351 111.4149 109.621 109.625 109.4023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">4 4 3 3 3 18 18 10 10 10 1 1 9 9 1 1 8 8 1 1 19 19 20 20 13 13 14 14 7 7 14 14 7 7 13 13 4 4 21 21 3 3 22 22 3 3 23 23 2 2 12 12 2 2 11 11 5 5 27 27 5 5 28 28 13 13 29 29 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">3 3 4 4 4 10 10 18 18 18 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 13 13 13 13 14 14 14 14 7 7 7 7 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">8 9 6 19 20 11 12 32 33 34 11 22 11 22 12 23 12 23 7 21 7 21 7 21 6 24 6 24 15 27 15 27 16 28 16 28 5 24 5 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-2.545 177.7704 -175.2422 63.3287 -55.2738 -0.2294 179.7053 -179.8206 61.4274 -61.0744 -179.7624 -0.0707 -0.0909 179.6008 179.7701 -0.1428 0.0674 -179.8454 -126.0371 54.7797 -5.2946 175.5223 115.5778 -63.6054 0.456 -179.564 -179.4686 0.5114 -179.7461 0.2068 0.1789 -179.8681 179.8022 -0.0605 -0.1263 -179.989 -177.7612 2.2593 1.3727 -178.6068 0.0229 179.946 -179.6769 0.2462 0.0244 -179.9688 179.9352 -0.0581 180.0008 0.0794 0.0688 -179.8525 179.969 -0.0376 -0.0927 179.9007 -0.1393 179.8989 179.9074 -0.0544 0.033 -179.9382 179.8948 -0.0764 0.0416 -179.9364 -179.9967 0.0254 0.0113 179.9893 179.9825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.774745"
                                 y3="-0.398451"
                                 z3="0.269707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.274151"
                                 y3="-0.258101"
                                 z3="0.413153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.142535"
                                 y3="-0.203081"
                                 z3="0.257695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.074022"
                                 y3="0.732412"
                                 z3="-0.096507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.920218"
                                 y3="0.356849"
                                 z3="-0.136921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.457788"
                                 y3="0.178294"
                                 z3="0.027162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.553124"
                                 y3="0.890108"
                                 z3="-0.257952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.798241"
                                 y3="0.979834"
                                 z3="-0.078695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.851248"
                                 y3="-1.370982"
                                 z3="0.636043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.899187"
                                 y3="-0.133086"
                                 z3="0.329456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.202445"
                                 y3="1.01508"
                                 z3="-0.042085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.232282"
                                 y3="-1.336004"
                                 z3="0.67197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.232151"
                                 y3="-0.944152"
                                 z3="-0.56485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.931994"
                                 y3="1.169365"
                                 z3="0.404787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.538623"
                                 y3="-1.425835"
                                 z3="-0.446972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.234094"
                                 y3="0.67945"
                                 z3="0.523979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.540714"
                                 y3="-0.617661"
                                 z3="0.098307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.072096"
                                 y3="0.903694"
                                 z3="0.089744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.172606"
                                 y3="1.038062"
                                 z3="-1.130113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.116177"
                                 y3="1.560256"
                                 z3="0.611849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.495252"
                                 y3="-0.858918"
                                 z3="0.378289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.255657"
                                 y3="1.873627"
                                 z3="-0.367872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.293343"
                                 y3="-2.270972"
                                 z3="0.890709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.494829"
                                 y3="1.928261"
                                 z3="-0.593845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.716785"
                                 y3="1.934299"
                                 z3="-0.303489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.820909"
                                 y3="-2.207115"
                                 z3="0.95632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.456625"
                                 y3="-1.575682"
                                 z3="-0.995098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.69894"
                                 y3="2.178394"
                                 z3="0.7388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.775417"
                                 y3="-2.434774"
                                 z3="-0.781332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.013445"
                                 y3="1.309732"
                                 z3="0.949356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.556607"
                                 y3="-0.995743"
                                 z3="0.190879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.091326"
                                 y3="0.52388"
                                 z3="0.239466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.854432"
                                 y3="1.72123"
                                 z3="0.782746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.913978"
                                 y3="1.197329"
                                 z3="-0.951788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1699999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,6,13,14,7,11,12,8,9,4,5,10,3,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s4;s5s6;s3;s3;s2;s8s10;s9s10;s5;s5;s13;s14;s15s16;s2;s4;s4;s6;s8;s9;s7;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.462004 11.375563 10.740269 2.482042 4.975030 0.000000 8.002232 13.390512 9.305857 7.041500 3.414094 5.744207 4.639843 9.870912 10.227246 12.015690 11.263479 11.556091 3.886954 2.156084 3.407075 1.088848 2.159306 14.117587 7.485808 7.142001 5.956477 9.379196 9.972020 4.814763 11.813467 12.345857 4.975689 2.481097 4.306892 0.000000 8.353107 13.852198 9.731708 7.684933 3.893621 6.212951 5.365885 10.545068 10.424127 12.486400 11.932015 11.803607 3.409662 3.409112 2.159651 2.160155 1.087913 14.751849 8.100748 8.098269 6.065795 10.238457 9.956781 5.898066 12.627973 12.460186 4.307287 4.305999 2.487698 2.487072 0.000000 7.374549 1.985897 5.993073 8.174917 12.018600 9.557724 10.662357 5.322205 5.586250 3.260284 3.929878 4.305630 12.436645 13.040355 13.785793 14.329090 14.677181 1.097955 8.052717 8.050823 9.686789 6.020441 6.469306 10.711366 3.697514 4.320630 11.802012 12.906497 14.215563 15.141850 15.721623 0.000000 6.459013 2.095489 5.116701 7.053674 10.899560 8.487907 9.501364 4.212414 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1238181 0.1058092 0.1020294</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.05440 -0.03426 -0.03299 -0.00845 0.00249 0.05333 0.05817 0.08790 0.09216 0.09821 0.10092 0.10953 0.11719 0.12553 0.13528 0.13631 0.14496 0.15236 0.15699 0.16127 0.16512 0.17082 0.17469 0.17970 0.19675 0.19825 0.20102 0.21249 0.21704 0.21993 0.22907 0.23329 0.24340 0.25022 0.26381 0.26899 0.27459 0.27985 0.29258 0.29417 0.29939 0.30266 0.31102 0.31759 0.32325 0.32743 0.33748 0.34020 0.34876 0.36383 0.36566 0.36862 0.36968 0.37146 0.38016 0.38715 0.39028 0.39574 0.40002 0.40740 0.40809 0.41625 0.41931 0.42556 0.42948 0.44094 0.44393 0.44698 0.45142 0.45556 0.46810 0.48766 0.49424 0.50367 0.51241 0.51440 0.54825 0.57572 0.58504 0.60329 0.61734 0.63464 0.63591 0.65213 0.65706 0.66501 0.67180 0.69106 0.72467 0.73828 0.75071 0.77844 0.78066 0.81742 0.83132 0.86286 0.88182 0.90704 0.91930 0.92118 0.92704 0.93487 0.94453 0.96908 0.97950 0.99977 1.02054 1.04013 1.04419 1.05204 1.06071 1.08623 1.09768 1.10401 1.12612 1.14834 1.16413 1.17122 1.19489 1.23105 1.25514 1.29385 1.30928 1.32969 1.34693 1.39765 1.48937 1.49633 1.76109 1.86610 22.27452 22.31425 22.47205 22.52331 22.53624 22.55121 22.55907 22.57959 22.59975 22.63288 22.65596 22.68670 22.72329 22.75594 22.79486 22.79860 41.55709 41.59878</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="212">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
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                            size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="212">1.13230 0.85935 0.94338 0.90437 1.00334 1.14202 1.30063 0.19994 0.33254 0.46277 1.13229 0.85938 0.94342 0.89295 1.00298 1.14306 1.30326 0.19509 0.32361 0.46827 1.17439 0.81404 0.77566 0.27483 0.76947 0.95164 0.84254 -0.05126 -0.08366 0.17287 1.17436 0.81410 0.74755 0.64838 0.84592 0.81183 0.95355 0.08709 0.08719 0.18080 1.17436 0.81393 0.76040 0.39177 0.91299 0.90603 0.79264 -0.12712 -0.17759 0.12312 1.17441 0.81398 0.75757 0.50177 0.90385 0.92139 0.77904 0.00790 0.15114 0.21794 1.17435 0.81401 0.75198 0.50819 0.92236 0.92163 0.78928 0.03267 0.15145 0.24430 1.17426 0.81412 0.74397 0.52480 0.92231 0.91532 0.82212 0.03618 0.13320 0.27308 1.17434 0.81408 0.75113 0.53754 0.93223 0.91420 0.79065 0.05477 0.16041 0.23469 1.17441 0.81404 0.77581 0.29299 0.76499 0.95162 0.84032 -0.03707 -0.07219 0.17752 1.17427 0.81409 0.74290 0.52733 0.91948 0.91733 0.82153 0.05187 0.12994 0.26975 1.17434 0.81409 0.75239 0.52807 0.93368 0.91158 0.79045 0.05506 0.13831 0.23472 1.17436 0.81401 0.75345 0.53807 0.93008 0.90023 0.79687 0.14802 0.12528 0.22922 1.17436 0.81403 0.75249 0.53839 0.91512 0.92003 0.79344 0.06156 0.21697 0.22587 1.17439 0.81411 0.75583 0.50913 0.91583 0.92043 0.78445 -0.01676 0.16689 0.21180 1.17439 0.81412 0.75606 0.50912 0.92567 0.90858 0.78676 0.08528 0.04597 0.22286 1.17439 0.81415 0.75577 0.51533 0.93397 0.90121 0.78635 0.14121 0.02669 0.19442 1.17432 0.81428 0.75123 0.67834 0.88061 0.81329 0.95951 0.17676 0.11318 0.17848 0.51347 0.26546 0.51334 0.26382 0.50973 0.21484 0.52031 0.22966 0.51422 0.22873 0.51784 0.25398 0.51906 0.23788 0.51377 0.22905 0.51912 0.22808 0.52011 0.23856 0.51944 0.25090 0.51969 0.25122 0.51958 0.24780 0.51448 0.24263 0.51739 0.26258 0.51741 0.26262</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2568 2.6327 -0.7815</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7583</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.6006 -94.7023 -111.1154</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.6930 -4.0614 0.0728</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.8721 3.7705 -12.6426 10.6930 -4.0614 0.0728</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.6522 -14.1988 -37.9442 -5.5581 57.1410 -9.2360 3.1374 -3.6642 -10.2844 -18.5668</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10909.0366 -647.5056 -238.0226 445.3176 -402.7456 -96.7239 6.9262 -176.1222 10.5298 -2023.8370 -2269.0997 -151.7387 65.4842 -35.2262 -34.4626</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="0.796536"
                                 y3="-0.573306"
                                 z3="0.027751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.414406"
                                 y3="-0.118698"
                                 z3="-0.170512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.188002"
                                 y3="-0.346548"
                                 z3="0.023881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.060701"
                                 y3="0.52074"
                                 z3="0.535836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.933176"
                                 y3="0.271813"
                                 z3="-0.052771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.47468"
                                 y3="0.017244"
                                 z3="0.556365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.508535"
                                 y3="0.661012"
                                 z3="-0.055107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.8151"
                                 y3="0.857236"
                                 z3="0.418018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.978044"
                                 y3="-1.437873"
                                 z3="-0.424302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.008854"
                                 y3="-0.11794"
                                 z3="-0.07835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.227379"
                                 y3="0.971625"
                                 z3="0.367072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.374949"
                                 y3="-1.324902"
                                 z3="-0.47529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.427694"
                                 y3="-0.876741"
                                 z3="0.63047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.86313"
                                 y3="1.078504"
                                 z3="-0.767524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.797664"
                                 y3="-1.202904"
                                 z3="0.593788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.235844"
                                 y3="0.753593"
                                 z3="-0.804191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.710402"
                                 y3="-0.390308"
                                 z3="-0.122889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.108778"
                                 y3="1.106704"
                                 z3="0.222038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.038004"
                                 y3="1.41624"
                                 z3="-0.112214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.280371"
                                 y3="0.786957"
                                 z3="1.561076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.631334"
                                 y3="-0.913154"
                                 z3="1.117026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.231036"
                                 y3="1.716162"
                                 z3="0.761295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.474612"
                                 y3="-2.36075"
                                 z3="-0.727709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.276896"
                                 y3="1.577156"
                                 z3="-0.620521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.692648"
                                 y3="1.912628"
                                 z3="0.675838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.997178"
                                 y3="-2.156741"
                                 z3="-0.818771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.739156"
                                 y3="-1.517871"
                                 z3="1.191899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.500137"
                                 y3="1.966882"
                                 z3="-1.299805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.159182"
                                 y3="-2.091209"
                                 z3="1.124095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.932637"
                                 y3="1.389181"
                                 z3="-1.361918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.775188"
                                 y3="-0.646966"
                                 z3="-0.147998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.177759"
                                 y3="0.894234"
                                 z3="0.07268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.923641"
                                 y3="1.35391"
                                 z3="1.286424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.807359"
                                 y3="1.963691"
                                 z3="-0.412781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1699999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,6,13,14,7,11,12,8,9,4,5,10,3,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s4;s5s6;s3;s3;s2;s8s10;s9s10;s5;s5;s13;s14;s15s16;s2;s4;s4;s6;s8;s9;s7;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.639720 0.000000 1.409828 4.237003 0.000000 1.479845 6.544831 2.463930 0.000000 4.805297 10.355617 6.152810 3.924855 0.000000 2.405535 7.923668 3.719022 1.501089 2.545595 0.000000 3.529008 8.957686 4.804048 2.522059 1.476849 1.362788 0.000000 2.504668 3.775423 1.413397 2.897816 6.789962 4.373435 5.348218 0.000000 2.389730 3.689609 1.419868 3.740588 7.129237 4.786003 5.885930 2.450220 0.000000 4.238188 1.408571 2.831946 5.146408 8.950556 6.515930 7.557674 2.451511 2.446650 0.000000 3.777914 2.502177 2.452431 4.315020 8.201259 5.784475 6.756275 1.417819 2.827153 1.412889 0.000000 3.690933 2.388976 2.447260 4.909558 8.470711 6.089649 7.176542 2.827164 1.402392 1.419914 2.450590 0.000000 5.267629 10.898043 6.664570 4.586125 1.424971 3.086259 2.553013 7.450495 7.501492 9.493505 8.854158 8.883134 0.000000 5.949181 11.356608 7.237097 5.007313 1.423530 3.789532 2.495187 7.772367 8.242207 9.968075 9.161664 9.550072 2.442740 0.000000 6.648327 12.283904 8.051646 5.990580 2.463563 4.492032 3.835833 8.857470 8.837690 10.881624 10.260675 10.229362 1.408739 2.816265 0.000000 7.204662 12.696113 8.535643 6.323155 2.469621 5.006197 3.802964 9.133681 9.478533 11.301754 10.530832 10.817451 2.825888 1.411119 2.444223 0.000000 7.510678 13.127704 8.899722 6.744068 2.855924 5.295306 4.331922 9.622064 9.749576 11.722505 11.033130 11.130258 2.452533 2.446503 1.416696 1.413466 0.000000 6.534874 1.462141 5.134709 7.200225 11.076881 8.658778 9.631623 4.305382 4.894444 2.449421 2.888208 3.724620 11.712859 12.012769 13.116734 13.388681 13.904306 0.000000 2.133836 6.558806 2.783601 1.109789 4.133221 2.166195 2.656782 2.881995 4.109404 5.202327 4.240077 5.143420 5.074624 4.956270 6.435322 6.346582 6.986037 7.085434 0.000000 2.113723 6.437779 2.699418 1.112797 4.541349 2.163817 3.225818 2.781433 4.021074 5.085775 4.127786 5.037093 5.079350 5.653581 6.468206 6.932291 7.286466 6.965803 1.804062 0.000000 2.682641 8.186748 4.012896 2.204704 2.840959 1.097507 2.149739 4.836700 4.888496 6.793628 6.199946 6.227394 2.838608 4.238247 4.209043 5.260288 5.254302 9.015009 3.118300 2.596569 0.000000 2.799561 4.662141 2.190982 2.594595 6.383287 4.081746 4.923758 1.093949 3.451319 3.432958 2.166825 3.920915 7.146954 7.284991 8.544532 8.664026 9.228668 4.945159 2.379572 2.303946 4.685910 0.000000 2.565467 4.567192 2.168881 4.040711 6.960293 4.785458 5.866447 3.432791 1.094167 3.445903 3.921156 2.178985 7.189490 8.103859 8.456803 9.250786 9.413444 5.865215 4.536689 4.467806 4.728359 4.347146 0.000000 3.806669 8.866632 4.904203 2.713798 2.183924 2.112330 1.101213 5.246453 6.061626 7.499963 6.606633 7.258793 3.494642 2.637967 4.647482 4.047871 4.875913 9.435153 2.375507 3.453026 3.104427 4.717011 6.172149 0.000000 4.666859 2.794109 3.435429 4.954924 8.810674 6.453114 7.345601 2.169219 3.921228 2.189062 1.094211 3.450743 9.537467 9.700100 10.943487 11.088994 11.660661 2.587109 4.746908 4.638854 6.940636 2.470917 5.015116 7.097015 0.000000 4.568289 2.565617 3.446495 5.880986 9.286326 6.964349 8.053486 3.921118 2.179284 2.169117 3.433000 1.094122 9.621170 10.377626 10.928575 11.603924 11.860521 4.023954 6.152952 6.047917 7.016480 5.014731 2.532440 8.178841 4.345844 0.000000 4.777023 10.339666 6.153656 4.256453 2.188565 2.808618 2.795887 7.014150 6.909363 8.949918 8.387110 8.285859 1.095598 3.441486 2.166655 3.921399 3.439239 11.202978 4.957486 4.648131 2.194130 6.803499 6.557916 3.873276 9.117564 8.987463 0.000000 6.022433 11.169252 7.199674 5.016921 2.179403 4.049672 2.687201 7.595717 8.263296 9.811184 8.940836 9.501727 3.437644 1.097406 3.913669 2.174944 3.439003 11.739796 4.723167 5.694744 4.729240 7.044124 8.228172 2.357141 9.402840 10.365069 4.350998 0.000000 7.203333 12.793042 8.598244 6.660316 3.453114 5.168409 4.721490 9.472572 9.290495 11.404591 10.855169 10.682377 2.171785 3.912168 1.095905 3.437595 2.179880 13.677687 7.227433 7.067010 4.678598 9.220817 8.834265 5.618962 11.575572 11.324461 2.487939 5.009573 0.000000 8.094606 13.484685 9.387186 7.181864 3.458200 5.945698 4.670189 9.923181 10.348574 12.104469 11.300872 11.662498 3.921575 2.175473 3.439746 1.095697 2.179716 14.133296 7.081831 7.806027 6.288857 9.412113 10.146948 4.718149 11.814131 12.457491 5.017096 2.500931 4.346447 0.000000 8.573842 14.199443 9.969201 7.832272 3.951492 6.374458 5.427437 10.711545 10.785819 12.795173 12.122160 12.173436 3.444492 3.441097 2.184014 2.182140 1.095571 14.991489 8.081094 8.358774 6.278383 10.321614 10.408244 5.949892 12.754496 12.878770 4.340893 4.345667 2.513072 2.515828 0.000000 7.525832 2.048069 6.117116 8.259917 12.127567 9.704258 10.689602 5.373894 5.720380 3.330055 3.962090 4.436913 12.741465 13.069227 14.141498 14.440936 14.944752 1.100078 8.158571 8.037137 10.028739 6.042621 6.615242 10.499843 3.680615 4.496579 12.209987 12.797005 14.682174 15.186412 16.028740 0.000000 6.545215 2.133203 5.187663 7.073796 10.992490 8.535307 9.552264 4.228584 5.127219 2.774051 2.874227 4.095791 11.587014 11.967562 12.994177 13.338032 13.817220 1.108289 7.026526 6.673074 8.851885 4.735771 6.135902 9.398732 2.379562 4.524132 11.043157 11.728897 13.529799 14.107141 14.903579 1.804795 0.000000 6.539145 2.132944 5.183274 7.081823 10.878931 8.562713 9.413329 4.225234 5.121954 2.771218 2.872048 4.090888 11.635413 11.709385 13.035608 13.105063 13.724255 1.108276 6.798103 6.919710 9.045887 4.731009 6.129654 9.094847 2.379012 4.518798 11.221642 11.342234 13.672432 13.784717 14.816758 1.804829 1.809047 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0772734 0.1019276 0.0992531</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= 197 197 198 198 198 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 7789 LenP2D= 25070.</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= 212 RedAO= T EigKep= 6.25D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 197 197 198 198 198 MxSgAt= 34 MxSgA2= 34.</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">-768.415557400565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.519473001166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103915600601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.666595922308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147122921142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.667003505066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000407582758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.672692090213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005688585147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673178738301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000486648088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673191612030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012873728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673196855284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005243255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673265529037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068673753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673265573934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673265654258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673265737945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673265740844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673265740919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673265740959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.673265740961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-768.673265741</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.656164612965e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.018500927737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.370122114335e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   402653184 MDV=   147602860</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602860 LenY=   147557475</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.01039681e-01 1.03579727e+00 -3.07469218e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">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">-0.010169303 -0.001006906 -0.000043168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009383495 -0.004587252 0.001697979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001480614 -0.014193969 0.004211160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004768352 -0.009128054 0.002894683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009343542 0.005964422 -0.001464302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012313703 -0.002159368 -0.001416861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019047538 0.003959587 -0.001562238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002522445 0.004441438 -0.001427425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002061378 0.001143592 -0.000433352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003257203 -0.013874426 0.004315592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002686477 0.005036078 -0.001407868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001884317 0.000600527 -0.000097949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002598257 -0.006714442 -0.000695804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001799164 0.004922755 -0.000913765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000806578 -0.010287628 -0.002586373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007452061 0.006530549 0.004426761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010195774 -0.003372513 0.001262581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007662592 -0.011590325 0.003745034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000666609 0.004967527 -0.002125665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000653517 0.005134794 -0.000994324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002263563 0.000239397 0.000587060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003685310 0.004550872 -0.001535747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002601560 -0.001682790 0.000422498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004193943 0.005607169 0.001006653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003322032 0.004687266 -0.001300749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002757553 -0.001410310 0.000520214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003684643 -0.001615846 -0.002577995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918785 0.005111547 0.001453686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001244871 -0.004337063 -0.001716269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003602516 0.002713128 0.002015839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005089237 -0.001745235 0.000221668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004690028 0.006797513 -0.001890682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000251787 0.009259028 0.003031278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000625328 0.006038939 -0.007622154</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019047538</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005186051</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687191670350</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687310076856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118406507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687309928148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000148708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687321471177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011543029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687320952882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000518296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687321743796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000790914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687321738397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687321750916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687321751047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687321751148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</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">-768.687321751</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.647617528647e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.988426583263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.355545311301e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   402653184 MDV=   147602860</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602860 LenY=   147557475</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.785663 -18.783359 -9.957746 -9.955740 -9.955081 -9.947280 -9.921780 -9.914853 -9.910904 -9.910683 -9.910415 -9.910144 -9.909630 -9.909208 -9.906132 -9.905834 -9.901192 -9.900810 -0.960681 -0.957669 -0.783286 -0.771057 -0.733018 -0.692741 -0.680971 -0.678580 -0.668069 -0.630890 -0.611516 -0.563649 -0.551995 -0.541077 -0.523511 -0.503930 -0.484494 -0.469513 -0.455328 -0.437324 -0.426485 -0.417806 -0.407983 -0.403015 -0.397441 -0.386058 -0.382206 -0.375611 -0.371850 -0.365769 -0.350440 -0.339095 -0.336131 -0.330765 -0.320208 -0.307539 -0.300283 -0.296082 -0.282037 -0.274423 -0.269069 -0.240447 -0.230339 -0.223839 -0.203541 -0.171160 -0.073111 -0.040795 -0.035945 -0.011479 0.006841 0.048035 0.066025 0.084205 0.090767 0.095350 0.102444 0.104721 0.105703 0.111662 0.122830 0.129986 0.136941 0.150094 0.153295 0.153777 0.159234 0.169094 0.170706 0.174456 0.176020 0.193841 0.202119 0.205598 0.213347 0.217838 0.232197 0.234118 0.240575 0.254597 0.258348 0.265168 0.274535 0.278910 0.287154 0.291154 0.298769 0.299538 0.306344 0.313721 0.315178 0.323251 0.329132 0.342553 0.343797 0.357473 0.360347 0.364517 0.365111 0.370439 0.375611 0.377215 0.386839 0.394798 0.398194 0.400699 0.407993 0.413788 0.420810 0.422802 0.430836 0.433443 0.435510 0.441156 0.448822 0.452356 0.459208 0.471640 0.486060 0.491941 0.506511 0.513022 0.551802 0.553286 0.574886 0.585393 0.607254 0.623998 0.631735 0.647667 0.651694 0.659083 0.663338 0.697523 0.721065 0.730624 0.757553 0.777369 0.787598 0.804181 0.857215 0.863985 0.871804 0.884088 0.910869 0.916578 0.917758 0.923951 0.950914 0.967602 0.970159 1.000725 1.017916 1.030532 1.040164 1.045737 1.048393 1.079794 1.093398 1.113103 1.118637 1.147555 1.166481 1.188361 1.197922 1.220014 1.285816 1.296158 1.315540 1.332379 1.342355 1.430759 1.473059 1.488563 1.753825 1.841103 22.269479 22.304015 22.470686 22.515410 22.531300 22.539779 22.550581 22.576222 22.604724 22.627443 22.650958 22.684927 22.711288 22.743888 22.773617 22.782857 41.551570 41.585185</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.647617528647D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5296.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T14:07:48.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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="34">-0.280641 -0.264317 0.359474 -0.350766 0.429470 -0.228991 -0.310212 -0.359348 -0.364028 0.317567 -0.368485 -0.332683 -0.409588 -0.412268 -0.236090 -0.228815 -0.243487 -0.540012 0.221073 0.222832 0.275427 0.250036 0.257045 0.228183 0.243053 0.257179 0.252798 0.241329 0.229660 0.229086 0.232626 0.242884 0.220030 0.219978</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13236 0.85931 0.94661 0.91105 0.98364 1.15307 1.28405 0.20509 0.34847 0.44249 1.13233 0.85936 0.94507 0.90233 1.00628 1.12499 1.29722 0.22444 0.31212 0.46564 1.17444 0.81407 0.77361 0.30333 0.76059 0.93711 0.84115 -0.04859 -0.05747 0.16023 1.17439 0.81410 0.74381 0.66939 0.84616 0.81879 0.93255 0.08906 0.11625 0.17374 1.17439 0.81397 0.75998 0.40662 0.90547 0.87216 0.81787 -0.11814 -0.16025 0.03652 1.17439 0.81402 0.75223 0.50268 0.89432 0.88555 0.81489 0.01516 0.13404 0.19752 1.17443 0.81398 0.75904 0.51375 0.91241 0.87965 0.80834 0.04285 0.19848 0.21827 1.17431 0.81413 0.74433 0.54080 0.91547 0.90321 0.81772 0.03403 0.12953 0.26871 1.17435 0.81412 0.75036 0.54506 0.91728 0.91102 0.79639 0.04544 0.16061 0.23345 1.17445 0.81406 0.77361 0.31535 0.75483 0.94035 0.83977 -0.02589 -0.07139 0.17072 1.17431 0.81410 0.74360 0.54245 0.90969 0.90915 0.81583 0.04691 0.13649 0.26419 1.17436 0.81413 0.75122 0.53704 0.92356 0.90331 0.79671 0.06091 0.13090 0.23555 1.17438 0.81403 0.75167 0.55878 0.92452 0.87145 0.81591 0.10932 0.15297 0.21293 1.17440 0.81405 0.75341 0.55122 0.91840 0.87761 0.81090 0.08195 0.19951 0.21571 1.17442 0.81411 0.75515 0.52755 0.91269 0.88102 0.80983 -0.00474 0.17192 0.19440 1.17441 0.81414 0.75487 0.52900 0.92119 0.87252 0.81156 0.05574 0.10371 0.19850 1.17443 0.81416 0.75645 0.52872 0.93358 0.86302 0.80294 0.14571 0.06516 0.15665 1.17435 0.81432 0.74789 0.68539 0.90423 0.78583 0.94507 0.19449 0.10491 0.18048 0.51387 0.27218 0.51053 0.28019 0.51517 0.24822 0.51721 0.23710 0.51181 0.23647 0.51586 0.26531 0.51577 0.24742 0.51162 0.23751 0.51758 0.25587 0.51610 0.25624 0.51599 0.25768 0.51609 0.25667 0.51568 0.25421 0.51325 0.24319 0.51186 0.27043 0.51184 0.27036</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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="34">-0.266131 -0.269790 0.341532 -0.378246 0.491408 -0.184802 -0.321208 -0.342251 -0.348091 0.314139 -0.356726 -0.327687 -0.385964 -0.397159 -0.236332 -0.235651 -0.240810 -0.536964 0.213947 0.209281 0.236614 0.245688 0.251720 0.218831 0.236807 0.250870 0.226556 0.227662 0.226332 0.227241 0.230112 0.243554 0.217715 0.217803</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.25503693e-01 1.05599931e+00 4.24403340e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5732 2.6841 1.0787</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9490</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.9371 -97.1570 -108.8118</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.2657 4.6454 -2.4659</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.0315 0.8117 -10.8432 12.2657 4.6454 -2.4659</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.3118 -9.6803 -8.8761 7.3437 64.1566 4.1112 -5.1202 -1.3374 -6.4044 37.0597</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11228.9842 -616.0844 -291.0902 552.7990 216.5107 -95.8109 4.8654 -52.7382 1.5995 -2097.0244 -2303.6710 -144.5115 -80.8255 -29.9485 -33.3169</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">-768.6873218</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.337E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.74E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.4581874,0.6034538,-8.0616412,9.1192241,3.4537479,-1.8333698</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2255037 1.0559993 0.4244033</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.79653562"
                        y3="-0.57330617"
                        z3="0.02775121">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000085697 -0.000068121 -0.000060535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018389 0.000022184 -0.000020382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028175 0.000017821 0.000041320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000054472 0.000142287 0.000077843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000031778 0.000009969 0.000032584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000075474 -0.000006808 -0.000032230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000040481 -0.000025982 -0.000004272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000047640 -0.000031738 -0.000015449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016446 -0.000022391 0.000007849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022766 0.000021067 0.000030936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000041356 -0.000006019 -0.000022632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010303 -0.000032034 -0.000005971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024346 -0.000000211 -0.000007337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020453 0.000004452 -0.000011553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014138 -0.000002532 0.000009438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002885 -0.000001001 -0.000015860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018123 0.000008106 0.000004241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011856 -0.000011810 0.000011604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002022 -0.000014169 -0.000004532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000025115 -0.000006714 -0.000019353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000039623 0.000000557 0.000005981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012883 0.000010737 -0.000004647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001949 -0.000002505 0.000011314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000732 0.000000068 -0.000009391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002606 0.000003748 -0.000001172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000706 -0.000001209 0.000012085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004547 0.000002744 0.000006197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001021 -0.000003371 -0.000006926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004257 0.000000868 0.000005155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000044 -0.000004661 -0.000005594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001519 -0.000004649 0.000003527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002326 0.000000888 -0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003482 0.000004141 -0.000005872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006639 -0.000003712 -0.000005942</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="6.41440618"
                        y3="-0.11869819"
                        z3="-0.17051193"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.18800242"
                        y3="-0.34654792"
                        z3="0.02388116"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.06070057"
                        y3="0.52073989"
                        z3="0.53583572"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.9331756"
                        y3="0.27181293"
                        z3="-0.05277142"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.47467981"
                        y3="0.01724386"
                        z3="0.55636451"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.50853482"
                        y3="0.66101201"
                        z3="-0.05510717"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.81509986"
                        y3="0.85723571"
                        z3="0.41801801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.97804448"
                        y3="-1.43787343"
                        z3="-0.42430191"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.00885391"
                        y3="-0.11793955"
                        z3="-0.07834965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.22737862"
                        y3="0.97162525"
                        z3="0.36707241"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.3749488"
                        y3="-1.32490229"
                        z3="-0.47528979"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.42769419"
                        y3="-0.87674109"
                        z3="0.63046971"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.86313018"
                        y3="1.07850434"
                        z3="-0.76752445"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.79766371"
                        y3="-1.20290393"
                        z3="0.59378762"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.23584419"
                        y3="0.75359298"
                        z3="-0.80419059"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.71040152"
                        y3="-0.39030751"
                        z3="-0.12288855"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.10877795"
                        y3="1.10670371"
                        z3="0.22203775"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.03800414"
                        y3="1.41624006"
                        z3="-0.11221438"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.28037064"
                        y3="0.78695652"
                        z3="1.56107572"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.63133367"
                        y3="-0.91315398"
                        z3="1.1170258"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.23103634"
                        y3="1.71616212"
                        z3="0.76129528"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.47461242"
                        y3="-2.36075031"
                        z3="-0.72770936"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.27689584"
                        y3="1.57715633"
                        z3="-0.62052081"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.69264761"
                        y3="1.91262816"
                        z3="0.67583774"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.99717843"
                        y3="-2.15674079"
                        z3="-0.81877051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.73915649"
                        y3="-1.51787129"
                        z3="1.19189909"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.50013693"
                        y3="1.96688157"
                        z3="-1.299805"/>
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                        id="a29"
                        x3="-6.15918244"
                        y3="-2.0912091"
                        z3="1.1240946"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.93263744"
                        y3="1.3891805"
                        z3="-1.36191805"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.77518843"
                        y3="-0.64696625"
                        z3="-0.1479978"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.17775875"
                        y3="0.89423413"
                        z3="0.07268025"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.92364114"
                        y3="1.35391003"
                        z3="1.28642365"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.80735854"
                        y3="1.96369072"
                        z3="-0.41278088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1699999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,6,13,14,7,11,12,8,9,4,5,10,3,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s4;s5s6;s3;s3;s2;s8s10;s9s10;s5;s5;s13;s14;s15s16;s2;s4;s4;s6;s8;s9;s7;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257993</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H16O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.79654"
                        y3="-0.57331"
                        z3="0.02775"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.41441"
                        y3="-0.1187"
                        z3="-0.17051"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.1880"
                        y3="-0.34655"
                        z3="0.02388"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0607"
                        y3="0.52074"
                        z3="0.53584"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.93318"
                        y3="0.27181"
                        z3="-0.05277"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.47468"
                        y3="0.01724"
                        z3="0.55637"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.50854"
                        y3="0.66101"
                        z3="-0.05511"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.8151"
                        y3="0.85724"
                        z3="0.41802"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.97804"
                        y3="-1.43787"
                        z3="-0.4243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.00885"
                        y3="-0.11794"
                        z3="-0.07835"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.22738"
                        y3="0.97163"
                        z3="0.36707"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.37495"
                        y3="-1.3249"
                        z3="-0.47529"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.42769"
                        y3="-0.87674"
                        z3="0.63047"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.86313"
                        y3="1.0785"
                        z3="-0.76752"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.79766"
                        y3="-1.2029"
                        z3="0.59379"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.23584"
                        y3="0.75359"
                        z3="-0.80419"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.7104"
                        y3="-0.39031"
                        z3="-0.12289"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.10878"
                        y3="1.1067"
                        z3="0.22204"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0380"
                        y3="1.41624"
                        z3="-0.11221"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.28037"
                        y3="0.78696"
                        z3="1.56108"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.63133"
                        y3="-0.91315"
                        z3="1.11703"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.23104"
                        y3="1.71616"
                        z3="0.7613"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.47461"
                        y3="-2.36075"
                        z3="-0.72771"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.2769"
                        y3="1.57716"
                        z3="-0.62052"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.69265"
                        y3="1.91263"
                        z3="0.67584"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.99718"
                        y3="-2.15674"
                        z3="-0.81877"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.73916"
                        y3="-1.51787"
                        z3="1.1919"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.50014"
                        y3="1.96688"
                        z3="-1.29981"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.15918"
                        y3="-2.09121"
                        z3="1.1241"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.93264"
                        y3="1.38918"
                        z3="-1.36192"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.77519"
                        y3="-0.64697"
                        z3="-0.1480"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.17776"
                        y3="0.89423"
                        z3="0.07268"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.92364"
                        y3="1.35391"
                        z3="1.28642"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.80736"
                        y3="1.96369"
                        z3="-0.41278"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C16H16O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1699999999999</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/C16H16O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,6,13,14,7,11,12,8,9,4,5,10,3,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s4;s5s6;s3;s3;s2;s8s10;s9s10;s5;s5;s13;s14;s15s16;s2;s4;s4;s6;s8;s9;s7;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/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-30014.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=000257993-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257993</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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="34">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="34">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="34">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">0.000162 0.000030 0.022114 0.008305</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">-1.004029e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1099.4321901890</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.796536"
                                 y3="-0.573306"
                                 z3="0.027751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.414406"
                                 y3="-0.118698"
                                 z3="-0.170512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.188002"
                                 y3="-0.346548"
                                 z3="0.023881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.060701"
                                 y3="0.52074"
                                 z3="0.535836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.933176"
                                 y3="0.271813"
                                 z3="-0.052771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.47468"
                                 y3="0.017244"
                                 z3="0.556365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.508535"
                                 y3="0.661012"
                                 z3="-0.055107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.8151"
                                 y3="0.857236"
                                 z3="0.418018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.978044"
                                 y3="-1.437873"
                                 z3="-0.424302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.008854"
                                 y3="-0.11794"
                                 z3="-0.07835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.227379"
                                 y3="0.971625"
                                 z3="0.367072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.374949"
                                 y3="-1.324902"
                                 z3="-0.47529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.427694"
                                 y3="-0.876741"
                                 z3="0.63047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.86313"
                                 y3="1.078504"
                                 z3="-0.767524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.797664"
                                 y3="-1.202904"
                                 z3="0.593788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.235844"
                                 y3="0.753593"
                                 z3="-0.804191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.710402"
                                 y3="-0.390308"
                                 z3="-0.122889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.108778"
                                 y3="1.106704"
                                 z3="0.222038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.038004"
                                 y3="1.41624"
                                 z3="-0.112214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.280371"
                                 y3="0.786957"
                                 z3="1.561076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.631334"
                                 y3="-0.913154"
                                 z3="1.117026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.231036"
                                 y3="1.716162"
                                 z3="0.761295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.474612"
                                 y3="-2.36075"
                                 z3="-0.727709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.276896"
                                 y3="1.577156"
                                 z3="-0.620521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.692648"
                                 y3="1.912628"
                                 z3="0.675838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.997178"
                                 y3="-2.156741"
                                 z3="-0.818771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.739156"
                                 y3="-1.517871"
                                 z3="1.191899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.500137"
                                 y3="1.966882"
                                 z3="-1.299805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.159182"
                                 y3="-2.091209"
                                 z3="1.124095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.932637"
                                 y3="1.389181"
                                 z3="-1.361918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.775188"
                                 y3="-0.646966"
                                 z3="-0.147998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.177759"
                                 y3="0.894234"
                                 z3="0.07268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.923641"
                                 y3="1.35391"
                                 z3="1.286424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.807359"
                                 y3="1.963691"
                                 z3="-0.412781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1699999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,6,13,14,7,11,12,8,9,4,5,10,3,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s4;s5s6;s3;s3;s2;s8s10;s9s10;s5;s5;s13;s14;s15s16;s2;s4;s4;s6;s8;s9;s7;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.639720 0.000000 1.409827 4.237003 0.000000 1.479845 6.544831 2.463930 0.000000 4.805298 10.355618 6.152810 3.924855 0.000000 2.405536 7.923668 3.719022 1.501088 2.545595 0.000000 3.529008 8.957686 4.804048 2.522059 1.476849 1.362788 0.000000 2.504668 3.775423 1.413397 2.897817 6.789963 4.373436 5.348218 0.000000 2.389729 3.689609 1.419868 3.740588 7.129237 4.786003 5.885930 2.450220 0.000000 4.238188 1.408570 2.831946 5.146409 8.950557 6.515931 7.557674 2.451511 2.446650 0.000000 3.777914 2.502177 2.452431 4.315021 8.201260 5.784475 6.756275 1.417820 2.827153 1.412889 0.000000 3.690933 2.388975 2.447261 4.909558 8.470712 6.089649 7.176542 2.827164 1.402393 1.419913 2.450589 0.000000 5.267630 10.898043 6.664570 4.586124 1.424971 3.086259 2.553012 7.450495 7.501491 9.493505 8.854159 8.883134 0.000000 5.949181 11.356608 7.237096 5.007312 1.423530 3.789531 2.495186 7.772367 8.242206 9.968074 9.161664 9.550071 2.442739 0.000000 6.648328 12.283905 8.051646 5.990580 2.463563 4.492032 3.835833 8.857470 8.837690 10.881624 10.260676 10.229363 1.408739 2.816265 0.000000 7.204662 12.696112 8.535643 6.323155 2.469620 5.006197 3.802963 9.133681 9.478532 11.301754 10.530832 10.817451 2.825889 1.411118 2.444223 0.000000 7.510679 13.127704 8.899722 6.744068 2.855925 5.295306 4.331923 9.622065 9.749576 11.722505 11.033131 11.130259 2.452534 2.446503 1.416696 1.413466 0.000000 6.534874 1.462142 5.134710 7.200226 11.076882 8.658779 9.631623 4.305382 4.894445 2.449422 2.888207 3.724620 11.712859 12.012769 13.116735 13.388681 13.904307 0.000000 2.133836 6.558806 2.783601 1.109789 4.133221 2.166195 2.656782 2.881995 4.109403 5.202327 4.240078 5.143421 5.074623 4.956270 6.435322 6.346582 6.986037 7.085434 0.000000 2.113724 6.437779 2.699418 1.112798 4.541349 2.163818 3.225819 2.781433 4.021074 5.085775 4.127786 5.037093 5.079350 5.653581 6.468207 6.932291 7.286467 6.965802 1.804062 0.000000 2.682642 8.186748 4.012896 2.204704 2.840959 1.097507 2.149739 4.836700 4.888495 6.793628 6.199947 6.227394 2.838607 4.238247 4.209042 5.260288 5.254302 9.015009 3.118300 2.596570 0.000000 2.799561 4.662141 2.190982 2.594595 6.383287 4.081746 4.923757 1.093949 3.451318 3.432959 2.166825 3.920915 7.146954 7.284990 8.544532 8.664026 9.228668 4.945160 2.379572 2.303946 4.685910 0.000000 2.565466 4.567192 2.168880 4.040711 6.960293 4.785458 5.866446 3.432791 1.094167 3.445903 3.921156 2.178985 7.189490 8.103858 8.456803 9.250785 9.413444 5.865215 4.536689 4.467806 4.728358 4.347145 0.000000 3.806669 8.866632 4.904203 2.713797 2.183924 2.112330 1.101213 5.246453 6.061625 7.499964 6.606633 7.258793 3.494642 2.637967 4.647482 4.047871 4.875913 9.435153 2.375507 3.453027 3.104426 4.717011 6.172149 0.000000 4.666859 2.794109 3.435429 4.954925 8.810674 6.453115 7.345601 2.169219 3.921228 2.189062 1.094211 3.450743 9.537467 9.700101 10.943487 11.088994 11.660662 2.587109 4.746908 4.638854 6.940637 2.470918 5.015116 7.097016 0.000000 4.568288 2.565618 3.446495 5.880987 9.286326 6.964349 8.053486 3.921118 2.179284 2.169117 3.433000 1.094123 9.621170 10.377625 10.928575 11.603923 11.860521 4.023955 6.152952 6.047917 7.016480 5.014731 2.532440 8.178841 4.345844 0.000000 4.777023 10.339665 6.153655 4.256452 2.188565 2.808618 2.795887 7.014150 6.909362 8.949917 8.387110 8.285859 1.095598 3.441485 2.166656 3.921400 3.439240 11.202977 4.957485 4.648131 2.194129 6.803498 6.557915 3.873275 9.117563 8.987462 0.000000 6.022433 11.169252 7.199674 5.016921 2.179403 4.049672 2.687201 7.595717 8.263296 9.811185 8.940836 9.501727 3.437645 1.097407 3.913670 2.174944 3.439004 11.739796 4.723167 5.694745 4.729240 7.044124 8.228172 2.357141 9.402840 10.365069 4.350998 0.000000 7.203333 12.793042 8.598244 6.660315 3.453113 5.168409 4.721489 9.472571 9.290494 11.404591 10.855169 10.682377 2.171785 3.912167 1.095904 3.437595 2.179880 13.677687 7.227432 7.067010 4.678597 9.220816 8.834264 5.618962 11.575572 11.324460 2.487939 5.009573 0.000000 8.094606 13.484684 9.387185 7.181864 3.458199 5.945697 4.670189 9.923181 10.348573 12.104469 11.300872 11.662498 3.921575 2.175473 3.439746 1.095697 2.179716 14.133296 7.081831 7.806027 6.288857 9.412112 10.146947 4.718149 11.814131 12.457490 5.017096 2.500930 4.346448 0.000000 8.573842 14.199442 9.969200 7.832271 3.951491 6.374457 5.427437 10.711545 10.785818 12.795173 12.122159 12.173436 3.444492 3.441096 2.184013 2.182140 1.095570 14.991489 8.081093 8.358774 6.278382 10.321614 10.408243 5.949892 12.754496 12.878769 4.340893 4.345667 2.513073 2.515828 0.000000 7.525832 2.048069 6.117116 8.259917 12.127567 9.704259 10.689602 5.373894 5.720380 3.330055 3.962090 4.436913 12.741465 13.069227 14.141499 14.440936 14.944753 1.100078 8.158571 8.037137 10.028739 6.042621 6.615242 10.499844 3.680615 4.496580 12.209986 12.797005 14.682174 15.186412 16.028740 0.000000 6.545215 2.133203 5.187663 7.073796 10.992491 8.535307 9.552265 4.228584 5.127219 2.774051 2.874227 4.095791 11.587014 11.967561 12.994177 13.338032 13.817221 1.108289 7.026526 6.673073 8.851885 4.735771 6.135902 9.398732 2.379561 4.524133 11.043156 11.728897 13.529799 14.107140 14.903578 1.804796 0.000000 6.539145 2.132944 5.183275 7.081824 10.878931 8.562714 9.413330 4.225234 5.121955 2.771218 2.872048 4.090889 11.635413 11.709386 13.035609 13.105063 13.724256 1.108276 6.798103 6.919710 9.045888 4.731010 6.129655 9.094848 2.379013 4.518799 11.221642 11.342235 13.672432 13.784717 14.816758 1.804829 1.809047 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H16O2</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="-0.650406"
                                 y3="0.606031"
                                 z3="-0.04413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.273081"
                                 y3="0.231442"
                                 z3="-0.27138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.045315"
                                 y3="0.40155"
                                 z3="-0.04946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.184463"
                                 y3="-0.474319"
                                 z3="0.526642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.065349"
                                 y3="-0.317279"
                                 z3="-0.03776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.606271"
                                 y3="0.006994"
                                 z3="0.534809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.634598"
                                 y3="-0.683364"
                                 z3="-0.033644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.695358"
                                 y3="-0.770535"
                                 z3="0.39926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.813553"
                                 y3="1.481155"
                                 z3="-0.559646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.868562"
                                 y3="0.212986"
                                 z3="-0.166226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.108838"
                                 y3="-0.864864"
                                 z3="0.341033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.211637"
                                 y3="1.387995"
                                 z3="-0.617843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.57279"
                                 y3="0.856461"
                                 z3="0.591032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.988002"
                                 y3="-1.173919"
                                 z3="-0.702077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.948179"
                                 y3="1.158489"
                                 z3="0.550632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.366113"
                                 y3="-0.873185"
                                 z3="-0.742372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.853538"
                                 y3="0.296129"
                                 z3="-0.115467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.990728"
                                 y3="-0.961241"
                                 z3="0.176223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.076612"
                                 y3="-1.399879"
                                 z3="-0.076134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.169607"
                                 y3="-0.682681"
                                 z3="1.560826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.773374"
                                 y3="0.962043"
                                 z3="1.049084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.128368"
                                 y3="-1.620116"
                                 z3="0.790997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.292523"
                                 y3="2.379307"
                                 z3="-0.904686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.392797"
                                 y3="-1.623227"
                                 z3="-0.554085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.592053"
                                 y3="-1.781452"
                                 z3="0.692698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.817228"
                                 y3="2.211124"
                                 z3="-1.008768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.890103"
                                 y3="1.536147"
                                 z3="1.112855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.615042"
                                 y3="-2.082282"
                                 z3="-1.192056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.319679"
                                 y3="2.066702"
                                 z3="1.038631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.057114"
                                 y3="-1.54728"
                                 z3="-1.260702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.922558"
                                 y3="0.534196"
                                 z3="-0.143629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.054781"
                                 y3="-0.739636"
                                 z3="0.006362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.8187"
                                 y3="-1.157009"
                                 z3="1.253435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.698005"
                                 y3="-1.854041"
                                 z3="-0.411566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1699999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,6,13,14,7,11,12,8,9,4,5,10,3,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s4;s5s6;s3;s3;s2;s8s10;s9s10;s5;s5;s13;s14;s15s16;s2;s4;s4;s6;s8;s9;s7;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0772734 0.1019276 0.0992531</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 7789 LenP2D= 25070.</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= 212 RedAO= T EigKep= 6.25D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 197 197 197 197 198 MxSgAt= 34 MxSgA2= 34.</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">-768.450202889324</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.544065094073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093862204749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.680163664327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136098570254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.681070209572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000906545245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.686702105953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005631896381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687279134694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000577028742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687288578551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009443857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687295439262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006860711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687298579129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003139866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687298582453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687298720028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687298774541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687298780139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687298780227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687298780258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.687298780251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-768.687298780</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.647619025424e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.988426896400e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.355545504888e+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=259882369.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156346 IEndB=      156346 NGot=   402653184 MDV=   147602508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602508 LenY=   147557123</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=  22578 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652628 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=259736203.</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= 22578 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 6.87D+02 1.77D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.85D+02 2.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 7.00D-01 8.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 3.25D-04 1.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 3.93D-08 2.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.91D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 9.61D-16 5.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 491 with 105 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 195.41 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">331.370 5.664 153.370 -11.279 6.271 101.488</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">536.693 1.155 316.133 -30.454 15.852 178.387</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">PT1690.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T14:15:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.78566 -18.78336 -9.95774 -9.95574 -9.95508 -9.94728 -9.92178 -9.91485 -9.91090 -9.91068 -9.91041 -9.91014 -9.90963 -9.90920 -9.90613 -9.90583 -9.90119 -9.90081 -0.96068 -0.95767 -0.78328 -0.77106 -0.73302 -0.69274 -0.68097 -0.67858 -0.66807 -0.63089 -0.61151 -0.56365 -0.55199 -0.54107 -0.52351 -0.50393 -0.48449 -0.46951 -0.45533 -0.43732 -0.42648 -0.41780 -0.40798 -0.40301 -0.39744 -0.38606 -0.38221 -0.37561 -0.37185 -0.36577 -0.35044 -0.33909 -0.33613 -0.33076 -0.32021 -0.30754 -0.30028 -0.29608 -0.28204 -0.27442 -0.26907 -0.24045 -0.23034 -0.22384 -0.20354 -0.17116</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.07311 -0.04079 -0.03594 -0.01148 0.00684 0.04804 0.06603 0.08421 0.09077 0.09536 0.10245 0.10473 0.10570 0.11166 0.12284 0.12999 0.13694 0.15010 0.15330 0.15378 0.15924 0.16910 0.17070 0.17446 0.17602 0.19385 0.20212 0.20560 0.21335 0.21784 0.23220 0.23412 0.24058 0.25461 0.25836 0.26520 0.27454 0.27894 0.28716 0.29116 0.29877 0.29954 0.30635 0.31375 0.31519 0.32324 0.32913 0.34257 0.34379 0.35748 0.36037 0.36452 0.36514 0.37045 0.37563 0.37723 0.38685 0.39479 0.39822 0.40069 0.40800 0.41380 0.42082 0.42282 0.43085 0.43345 0.43552 0.44117 0.44883 0.45236 0.45922 0.47165 0.48607 0.49195 0.50652 0.51303 0.55182 0.55326 0.57489 0.58540 0.60726 0.62401 0.63174 0.64768 0.65171 0.65905 0.66331 0.69754 0.72108 0.73062 0.75757 0.77739 0.78761 0.80418 0.85722 0.86399 0.87181 0.88410 0.91087 0.91658 0.91776 0.92395 0.95092 0.96762 0.97017 1.00073 1.01789 1.03054 1.04016 1.04578 1.04840 1.07979 1.09340 1.11311 1.11864 1.14756 1.16649 1.18836 1.19793 1.22002 1.28583 1.29616 1.31556 1.33238 1.34237 1.43079 1.47307 1.48857 1.75383 1.84111 22.26948 22.30402 22.47069 22.51541 22.53130 22.53978 22.55059 22.57623 22.60473 22.62745 22.65096 22.68493 22.71129 22.74389 22.77362 22.78286 41.55157 41.58519</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">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="34">-0.266124 -0.269805 0.341476 -0.378182 0.491418 -0.184817 -0.321187 -0.342223 -0.348065 0.314178 -0.356712 -0.327691 -0.385989 -0.397109 -0.236299 -0.235676 -0.240821 -0.536963 0.213925 0.209268 0.236599 0.245676 0.251716 0.218820 0.236787 0.250871 0.226554 0.227628 0.226309 0.227255 0.230118 0.243555 0.217711 0.217801</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">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="18">-0.266124 -0.269805 0.341476 0.045011 0.491418 0.051782 -0.102367 -0.096547 -0.096349 0.314178 -0.119925 -0.076820 -0.159435 -0.169481 -0.009990 -0.008421 -0.010703 0.142103</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.04510932e-01 -1.03660767e+00 4.79392522e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.31369567e+02 5.66444779e+00 1.53369670e+02 -1.12791854e+01 6.27086430e+00 1.01488253e+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">-14.0144 -4.0366 -2.6696 0.0002 0.0006 0.0007 18.3263 23.2247 33.2657</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">18.3100 23.2210 33.2532 69.6647 81.8295 98.8645 114.7280 161.5943 165.6626 220.9374 226.6248 242.0762 277.8721 352.4483 364.9834 385.6425 403.1417 418.0979 436.2042 486.6310 503.7386 516.1558 543.3647 616.0040 617.7719 629.1838 695.3676 712.2381 714.1292 761.9260 788.3077 802.5352 823.4405 828.7462 845.3415 859.4860 901.3750 923.2971 953.8890 954.7966 976.5380 981.2777 985.1703 989.3316 991.7812 997.4866 998.5797 1027.8754 1080.1629 1109.6668 1112.5412 1123.8328 1154.3270 1172.8596 1174.5767 1189.6894 1193.4550 1196.2197 1225.7808 1232.6791 1289.0148 1297.0700 1300.4629 1335.6583 1360.1359 1380.7420 1389.0096 1425.1981 1434.8641 1441.1956 1464.5322 1469.4586 1474.9163 1486.0840 1495.3846 1585.4439 1587.9511 1612.6851 1625.2044 1672.9019 2926.9576 2952.1562 2994.9631 3036.8067 3079.0782 3117.5806 3121.0794 3122.7683 3127.0746 3138.6547 3146.7863 3149.0808 3153.9329 3165.3005 3167.5000 3175.5403</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">5.4149 3.6357 5.1290 3.7960 3.3003 4.0391 4.6781 2.8658 3.6882 3.9138 2.9998 1.2047 3.6101 3.7555 5.3167 5.4351 2.7793 3.0651 3.9563 3.9342 3.2079 2.3396 5.2290 6.3657 4.6265 6.7201 1.8754 3.9908 3.5705 1.7765 1.3462 5.1194 2.9092 1.6204 1.4349 1.8350 1.3854 1.4948 6.7833 1.3486 1.3673 1.2240 2.5520 6.1810 3.0634 2.4917 1.3866 2.1158 1.7272 1.2688 1.2607 2.3625 1.3422 1.0640 1.2622 1.2331 2.0666 1.1702 2.0821 4.7269 1.3443 1.2934 1.5162 1.2497 1.6390 5.1242 4.4109 3.8422 1.1722 2.2380 1.0508 1.1476 1.0821 2.3020 2.1754 5.8269 7.6669 5.9993 6.4026 6.1428 1.0579 1.0333 1.1026 1.1036 1.0901 1.0872 1.0987 1.0891 1.0867 1.0912 1.0868 1.0960 1.0878 1.1015 1.0953 1.0975</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0011 0.0012 0.0033 0.0109 0.0130 0.0233 0.0363 0.0441 0.0596 0.1126 0.0908 0.0416 0.1642 0.2749 0.4173 0.4762 0.2661 0.3157 0.4435 0.5489 0.4796 0.3672 0.9096 1.4232 1.0403 1.5674 0.5343 1.1928 1.0728 0.6076 0.4929 1.9427 1.1622 0.6557 0.6041 0.7987 0.6632 0.7508 3.6365 0.7243 0.7682 0.6944 1.4593 3.5645 1.7753 1.4607 0.8147 1.3171 1.1873 0.9205 0.9194 1.7580 1.0537 0.8624 1.0260 1.0283 1.7343 0.9866 1.8432 4.2318 1.3160 1.2821 1.5108 1.3135 1.7865 5.7558 5.0141 4.5981 1.4219 2.7387 1.3279 1.4600 1.3870 2.9954 2.8661 8.6296 11.3905 9.1929 9.9638 10.1287 5.3396 5.3060 5.8272 5.9965 6.0891 6.2256 6.3060 6.2574 6.2611 6.3335 6.3408 6.4036 6.3755 6.5024 6.4748 6.5206</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.1201 0.8908 0.3237 0.2458 2.0602 1.6262 0.3543 8.9016 1.9843 3.9936 1.8939 0.3560 4.9824 1.7566 1.0737 2.1769 0.0203 0.0581 2.6372 8.0288 8.1685 19.5944 0.6824 0.0435 2.6146 0.0174 35.4057 61.7066 3.0523 58.3134 21.3636 4.4808 2.3287 73.7374 2.6954 7.7541 0.0814 0.6425 164.4521 1.9499 3.1897 45.7236 0.8324 25.7514 5.4955 50.9621 14.5463 5.3543 8.6505 17.0423 0.1987 6.0160 3.6042 1.2018 11.7245 147.5432 452.1013 26.0699 1.3005 6.1784 4.1185 9.2437 5.0080 2.5315 39.3498 15.5659 23.4918 2.8663 24.0754 13.5575 13.6886 90.4609 46.4095 27.8542 253.4172 1.6851 15.5120 3.0234 3.2587 8.8423 34.2575 75.2429 32.1689 55.3377 19.6359 7.8700 31.8237 18.6079 4.6104 9.1723 24.5567 43.5956 4.6167 27.1539 15.1790 2.8977</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">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:displacement" size="9792">0.01 0.08 0.21 0.03 -0.07 -0.18 0.01 0.05 0.13 0.00 0.08 0.21 -0.03 0.00 0.01 0.01 0.05 0.16 -0.04 0.03 0.10 0.01 0.05 0.12 0.02 0.01 0.04 0.02 -0.03 -0.07 0.01 0.01 0.03 0.03 -0.02 -0.05 0.04 -0.02 0.00 -0.09 0.00 -0.07 0.04 -0.04 -0.09 -0.09 -0.03 -0.15 -0.02 -0.05 -0.17 0.03 -0.08 -0.21 -0.03 0.06 0.24 0.02 0.11 0.23 0.06 0.04 0.16 0.00 0.08 0.20 0.02 0.02 0.05 -0.09 0.04 0.10 0.01 0.01 0.02 0.03 -0.05 -0.12 0.08 -0.01 0.06 -0.14 0.01 -0.06 0.09 -0.06 -0.10 -0.14 -0.03 -0.21 -0.02 -0.07 -0.24 0.04 -0.12 -0.31 -0.06 -0.06 -0.19 0.11 -0.09 -0.17 -0.01 0.06 0.05 -0.01 -0.02 0.02 -0.01 0.04 0.04 0.00 0.03 -0.04 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.01 -0.02 0.01 -0.02 -0.07 -0.03 0.08 0.15 -0.01 0.00 0.02 0.01 -0.04 -0.08 -0.03 0.06 0.14 -0.01 0.08 -0.16 0.02 -0.10 0.14 -0.01 0.07 -0.15 0.03 -0.12 0.15 0.01 -0.04 0.01 0.02 -0.09 -0.12 -0.01 0.06 -0.09 0.02 -0.04 -0.04 0.00 0.03 -0.06 0.03 -0.04 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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000003963 0.000002697 0.000009215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000009951 0.000016775 -0.000015821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000003952 -0.000009338 0.000000610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000003863 0.000002702 0.000002258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000001583 -0.000005810 -0.000002710</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000003346 -0.000000757 0.000000982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000004943 0.000009898 -0.000008856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">0.000015671 0.000000289 -0.000007910</array>
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                  </atom>
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                        id="a2"
                        x3="6.414406"
                        y3="-0.118698"
                        z3="-0.170512"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.188002"
                        y3="-0.346548"
                        z3="0.023881"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.060701"
                        y3="0.52074"
                        z3="0.535836"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.933176"
                        y3="0.271813"
                        z3="-0.052771"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.47468"
                        y3="0.017244"
                        z3="0.556365"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.508535"
                        y3="0.661012"
                        z3="-0.055107"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.8151"
                        y3="0.857236"
                        z3="0.418018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.978044"
                        y3="-1.437873"
                        z3="-0.424302"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.008854"
                        y3="-0.11794"
                        z3="-0.07835"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.227379"
                        y3="0.971625"
                        z3="0.367072"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.374949"
                        y3="-1.324902"
                        z3="-0.47529"/>
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                        x3="-4.427694"
                        y3="-0.876741"
                        z3="0.63047"/>
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                        id="a14"
                        x3="-4.86313"
                        y3="1.078504"
                        z3="-0.767524"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.797664"
                        y3="-1.202904"
                        z3="0.593788"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.235844"
                        y3="0.753593"
                        z3="-0.804191"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.710402"
                        y3="-0.390308"
                        z3="-0.122889"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.108778"
                        y3="1.106704"
                        z3="0.222038"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.038004"
                        y3="1.41624"
                        z3="-0.112214"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.280371"
                        y3="0.786957"
                        z3="1.561076"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.631334"
                        y3="-0.913154"
                        z3="1.117026"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.231036"
                        y3="1.716162"
                        z3="0.761295"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.474612"
                        y3="-2.36075"
                        z3="-0.727709"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.276896"
                        y3="1.577156"
                        z3="-0.620521"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.692648"
                        y3="1.912628"
                        z3="0.675838"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.997178"
                        y3="-2.156741"
                        z3="-0.818771"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.739156"
                        y3="-1.517871"
                        z3="1.191899"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.500137"
                        y3="1.966882"
                        z3="-1.299805"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.159182"
                        y3="-2.091209"
                        z3="1.124095"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.932637"
                        y3="1.389181"
                        z3="-1.361918"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.775188"
                        y3="-0.646966"
                        z3="-0.147998"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.177759"
                        y3="0.894234"
                        z3="0.07268"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.923641"
                        y3="1.35391"
                        z3="1.286424"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.807359"
                        y3="1.963691"
                        z3="-0.412781"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1699999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,6,13,14,7,11,12,8,9,4,5,10,3,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s4;s5s6;s3;s3;s2;s8s10;s9s10;s5;s5;s13;s14;s15s16;s2;s4;s4;s6;s8;s9;s7;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
