<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275813</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-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="0.23911"
                        y3="-2.44875"
                        z3="-0.32024"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.23663"
                        y3="-0.04017"
                        z3="1.31295"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.18138"
                        y3="1.32054"
                        z3="2.77645"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.77404"
                        y3="-3.46569"
                        z3="-2.06734"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.03392"
                        y3="-0.23291"
                        z3="-0.35842"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.87945"
                        y3="-0.00588"
                        z3="1.17891"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.29534"
                        y3="1.02895"
                        z3="1.19135"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1567"
                        y3="-1.1164"
                        z3="-0.80519"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.83626"
                        y3="1.16292"
                        z3="-0.91489"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.05634"
                        y3="1.91756"
                        z3="0.00763"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.55227"
                        y3="0.26202"
                        z3="0.83057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.47551"
                        y3="-0.75372"
                        z3="-0.15073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.11056"
                        y3="0.53903"
                        z3="1.85796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.28625"
                        y3="1.72675"
                        z3="-2.09239"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.27084"
                        y3="3.23426"
                        z3="-0.24887"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.77843"
                        y3="0.56996"
                        z3="1.42497"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.63892"
                        y3="-1.43105"
                        z3="-0.53134"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.95272"
                        y3="3.07271"
                        z3="-2.35393"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.19134"
                        y3="3.81026"
                        z3="-1.45137"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.93307"
                        y3="-0.12399"
                        z3="1.04511"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.86426"
                        y3="-1.11866"
                        z3="0.06705"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.12961"
                        y3="-3.55757"
                        z3="-1.04856"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.51428"
                        y3="0.36955"
                        z3="1.87045"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.3934"
                        y3="-4.77407"
                        z3="-0.37036"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.00445"
                        y3="-0.69871"
                        z3="-0.62402"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.60276"
                        y3="-0.95959"
                        z3="1.69449"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.37087"
                        y3="1.57562"
                        z3="2.15201"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.25015"
                        y3="-1.15553"
                        z3="-1.9152"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.8828"
                        y3="1.16067"
                        z3="-2.80317"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.86503"
                        y3="3.81904"
                        z3="0.44864"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.83975"
                        y3="1.3504"
                        z3="2.18154"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.58948"
                        y3="-2.20632"
                        z3="-1.30243"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.30029"
                        y3="3.53454"
                        z3="-3.27679"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.05512"
                        y3="4.84857"
                        z3="-1.66937"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.88697"
                        y3="0.11718"
                        z3="1.51215"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.76422"
                        y3="-1.65221"
                        z3="-0.23441"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.72206"
                        y3="1.39818"
                        z3="1.55994"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.21204"
                        y3="-0.34405"
                        z3="1.42102"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.49226"
                        y3="0.29186"
                        z3="2.9625"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.01633"
                        y3="-4.53322"
                        z3="0.5065"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.00134"
                        y3="-5.37721"
                        z3="-1.0633"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.43521"
                        y3="-5.41324"
                        z3="-0.0249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <formula concise="C20H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2115999999998</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/C20H18O4/c1-11(21)24-19-15-10-6-5-9-14(15)16-12-7-3-4-8-13(12)17(19)18(16)20(22)23-2/h3-10,16-19H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,18,20,21,15,14,16,17,22,10,9,11,12,7,5,6,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.1,22.1/rA:42OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s7s9;s7;s8s11;s2s3s6;s9;s10;s11;s12;s14;s15s18;s16;s17s20;s1s4;s2;s22;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/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-10829.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=000275813.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">000275813</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 22 13 23 13 22 6 8 9 25 7 13 26 10 11 27 12 28 10 14 15 12 16 17 18 29 19 30 20 31 21 32 19 33 34 21 35 36 24 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4721 1.3769 1.3786 1.453 1.2081 1.209 1.5617 1.5485 1.5156 1.1088 1.5656 1.5079 1.1189 1.5213 1.516 1.1079 1.5163 1.1146 1.4244 1.3809 1.3808 1.4144 1.397 1.399 1.4111 1.087 1.4112 1.087 1.3997 1.0887 1.399 1.0946 1.3922 1.0889 1.0892 1.3967 1.0891 1.0888 1.4877 1.0944 1.0946 1.095 1.1022 1.1016 1.102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">8 13 6 6 6 8 8 9 5 5 5 7 7 13 6 6 6 10 10 11 1 1 1 5 5 12 5 5 10 7 7 9 7 7 12 8 8 11 2 2 3 9 9 18 10 10 19 11 11 20 12 12 21 14 14 19 15 15 18 16 16 21 17 17 20 1 1 4 2 2 2 37 37 38 22 22 22 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">22 23 8 9 25 9 25 25 7 13 26 13 26 26 10 11 27 11 27 27 5 12 28 12 28 28 10 14 14 9 15 15 12 16 16 11 17 17 3 6 6 18 29 29 19 30 30 20 31 31 21 32 32 19 33 33 18 34 34 21 35 35 20 36 36 4 24 24 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">118.8553 116.6221 106.9132 102.395 112.548 108.6177 111.3597 114.3995 100.2613 114.526 110.7423 111.7278 111.9727 107.6022 101.9131 106.6105 112.5941 107.5769 113.7172 113.544 102.3927 107.9485 108.5924 114.0645 111.8286 111.4264 108.7569 130.2869 120.9557 108.7266 130.2969 120.9748 118.9086 120.9943 120.0744 121.2266 119.3454 119.4268 121.6333 109.6959 128.6123 118.0647 121.5862 120.3489 118.029 121.5569 120.4141 119.9534 120.2075 119.8389 120.259 119.8031 119.9376 120.958 119.089 119.953 121.0176 119.0483 119.934 120.1659 119.7579 120.0757 120.1135 119.7433 120.1431 121.8219 108.8566 129.3213 108.8528 102.6601 110.1793 112.0396 110.6996 112.0891 112.4983 110.7901 110.6603 107.9484 107.5949 107.1321</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">22 22 22 8 8 23 23 13 13 13 8 8 8 9 9 9 25 25 25 6 6 6 9 9 9 25 25 25 6 6 8 8 25 25 5 5 5 13 13 13 26 26 26 5 5 7 7 26 26 6 6 11 11 27 27 6 6 10 10 27 27 1 1 5 5 28 28 5 5 14 14 5 5 10 10 7 7 9 9 7 7 16 16 7 7 12 12 8 8 11 11 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 14 14 33 33 16 16 35 35 1 1 1 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">8 8 8 22 22 13 13 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">5 12 28 4 24 3 6 37 38 39 7 13 26 7 13 26 7 13 26 1 12 28 1 12 28 1 12 28 10 14 10 14 10 14 10 11 27 10 11 27 10 11 27 2 3 2 3 2 3 9 15 9 15 9 15 12 16 12 16 12 16 11 17 11 17 11 17 7 15 7 15 18 29 18 29 19 30 19 30 8 17 8 17 20 31 20 31 21 32 21 32 19 33 19 33 18 34 18 34 21 35 21 35 20 36 20 36 15 34 15 34 17 36 17 36 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-146.6316 92.7028 -28.2346 -0.4458 179.4325 -1.917 -179.3617 -71.2145 169.8973 50.3476 -74.6402 165.6158 43.7297 39.469 -80.2751 157.8388 162.7818 43.0378 -78.8483 -75.8425 40.4959 168.0749 174.3306 -69.331 58.248 47.4745 163.813 -68.6081 -25.0565 154.6856 87.7954 -92.4625 -147.1162 32.6258 -39.7105 72.9337 -161.9217 82.0426 -165.3132 -40.1686 -157.1722 -44.5279 80.6166 -38.4341 144.3504 -151.5511 31.2334 85.1506 -92.0649 26.0557 -154.4188 -85.8633 93.6622 147.493 -32.9816 -38.2146 143.5179 70.4764 -107.7911 -162.7782 18.9543 109.851 -70.5596 -3.2105 176.3789 -130.9959 48.5935 -0.7033 179.7188 179.5261 -0.0518 -179.6155 0.2266 0.0997 179.9418 -179.5294 0.5528 -0.0536 -179.9714 2.1795 -177.4095 -179.5367 0.8743 177.9988 -1.8399 -0.2487 179.9127 179.53 -0.6404 -0.8731 178.9565 -0.0441 179.9009 -179.8882 0.0568 0.1093 -179.8588 -179.9719 0.06 -0.3838 179.8667 179.4555 -0.294 0.248 -179.901 -179.5814 0.2696 -0.0616 179.9062 179.9939 -0.0382 0.3872 -179.4632 -179.8641 0.2855 -4.3593 -125.2917 116.0286 175.507 54.5746 -64.1051</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 16290 NPrTT= 83994 LenC2= 14570 LenP2D= 46500.</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= 276 RedAO= T EigKep= 4.42D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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 25 out of a maximum of 252</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="120">0.00033 0.00153 0.00342 0.00468 0.00738 0.01170 0.01191 0.01319 0.01447 0.01475 0.01566 0.01983 0.02009 0.02074 0.02078 0.02089 0.02105 0.02111 0.02115 0.02117 0.02134 0.02144 0.02167 0.02217 0.02265 0.02422 0.03573 0.03852 0.04006 0.04169 0.04439 0.04837 0.05118 0.05272 0.05444 0.06060 0.06222 0.06844 0.07066 0.08227 0.08742 0.09399 0.10187 0.10541 0.10857 0.14047 0.14734 0.15326 0.15431 0.15921 0.15983 0.15989 0.15998 0.16000 0.16000 0.16003 0.16007 0.16048 0.16131 0.16237 0.16531 0.18609 0.19294 0.21141 0.21996 0.22006 0.22480 0.22617 0.23586 0.23696 0.23981 0.24423 0.24588 0.24752 0.25325 0.25768 0.27055 0.27727 0.28281 0.29926 0.30486 0.31104 0.31691 0.31778 0.32298 0.32677 0.32772 0.32852 0.32889 0.33521 0.33611 0.34199 0.34276 0.34335 0.34476 0.34730 0.34909 0.34926 0.34947 0.34965 0.35028 0.35165 0.35415 0.36608 0.37129 0.38844 0.41239 0.41920 0.42982 0.44348 0.45354 0.45821 0.45983 0.46804 0.47462 0.48143 0.49479 0.50042 0.88209 1.00041</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.75941548D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00088746 0.00000141 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000137 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="246">2.87111 2.64322 2.63950 2.80443 2.36600 2.36801 2.95501 2.92532 2.89166 2.07953 2.94769 2.87879 2.09221 2.91008 2.89392 2.08062 2.88579 2.08866 2.68296 2.65433 2.65243 2.69540 2.66900 2.67421 2.68253 2.07131 2.68261 2.07041 2.67043 2.07229 2.66813 2.07141 2.67413 2.07073 2.07099 2.67237 2.07069 2.07007 2.86021 2.08385 2.07655 2.08420 2.08232 2.07828 2.08851 2.05090 2.01612 1.87672 1.76852 1.98050 1.92747 1.91241 1.99155 1.75517 1.99943 1.93190 1.94579 1.95922 1.87320 1.75824 1.88741 1.97763 1.87881 1.98994 1.95841 1.82990 1.89426 1.86154 1.98564 1.94934 1.93505 1.90131 2.27250 2.10926 1.89157 2.27997 2.11022 2.07395 2.12296 2.08446 2.10787 2.08826 2.08700 2.14040 1.94682 2.19516 2.06885 2.11395 2.10030 2.06762 2.11414 2.10140 2.10710 2.08128 2.09481 2.10517 2.08033 2.09769 2.10382 2.09112 2.08823 2.10650 2.08981 2.08687 2.09155 2.09442 2.09721 2.09089 2.09441 2.09787 2.15808 1.92384 2.20111 1.92078 1.82866 1.92415 1.94209 1.90513 1.94220 1.93317 1.91498 1.90903 1.92819 1.87695 1.90082 -2.42300 1.73240 -0.35337 -0.01044 -3.13402 -0.00476 -3.10544 -1.05707 3.13667 1.04536 -1.30305 2.89166 0.77098 0.71968 -1.36879 2.79371 2.86229 0.77381 -1.34688 -1.29036 0.77659 2.98353 3.07775 -1.13848 1.06846 0.86957 2.93653 -1.13973 -0.43425 2.72331 1.55071 -1.57491 -2.56922 0.58834 -0.73949 1.22852 -2.87216 1.38729 -2.92789 -0.74538 -2.79352 -0.82551 1.35699 -0.71685 2.46721 -2.69535 0.48871 1.43568 -1.66344 0.49820 -2.70161 -1.47638 1.60700 2.62222 -0.57759 -0.65813 2.54866 1.22787 -1.84853 -2.85200 0.35479 1.87448 -1.25539 -0.15517 2.99815 -2.36958 0.78373 -0.04009 -3.13019 3.08730 -0.00281 3.13468 -0.02042 0.01068 3.13876 -3.08578 0.06349 -0.00858 3.14068 0.09525 -3.05805 -3.11007 0.01981 3.06971 -0.06896 -0.00630 3.13821 3.11211 -0.03182 -0.01791 3.12135 -0.00720 3.12895 -3.13539 0.00076 0.01202 -3.12731 -3.13719 0.00667 -0.00935 3.13852 3.12930 -0.00602 0.00227 3.13995 -3.13696 0.00072 -0.00419 3.13514 -3.14035 -0.00101 0.01139 -3.12627 -3.13648 0.00904 -0.74973 -2.88306 1.31608 2.41043 0.27710 -1.80695</array>
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                     </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">0.000029 0.000006 0.007292 0.000888</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">-4.071640e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 22 13 23 13 22 6 8 9 25 7 13 26 10 11 27 12 28 10 14 15 12 16 17 18 29 19 30 20 31 21 32 19 33 34 21 35 36 24 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.5193 1.3987 1.3968 1.484 1.252 1.2531 1.5637 1.548 1.5302 1.1004 1.5598 1.5234 1.1071 1.5399 1.5314 1.101 1.5271 1.1053 1.4198 1.4046 1.4036 1.4263 1.4124 1.4151 1.4195 1.0961 1.4196 1.0956 1.4131 1.0966 1.4119 1.0961 1.4151 1.0958 1.0959 1.4142 1.0958 1.0954 1.5136 1.1027 1.0989 1.1029 1.1019 1.0998 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">8 13 6 6 6 8 8 9 5 5 5 7 7 13 6 6 6 10 10 11 1 1 1 5 5 12 5 5 10 7 7 9 7 7 12 8 8 11 2 2 3 9 9 18 10 10 19 11 11 20 12 12 21 14 14 19 15 15 18 16 16 21 17 17 20 1 1 4 2 2 2 37 37 38 22 22 22 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">22 23 8 9 25 9 25 25 7 13 26 13 26 26 10 11 27 11 27 27 5 12 28 12 28 28 10 14 14 9 15 15 12 16 16 11 17 17 3 6 6 18 29 29 19 30 30 20 31 31 21 32 32 19 33 33 18 34 34 21 35 35 20 36 36 4 24 24 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">117.5081 115.5152 107.5279 101.3285 113.474 110.4358 109.573 114.1074 100.5641 114.559 110.6899 111.4856 112.2551 107.3266 100.7397 108.1408 113.3098 107.6476 114.0151 112.2085 104.8458 108.5333 106.6583 113.7691 111.6892 110.8702 108.9371 130.2049 120.8519 108.3789 130.6327 120.907 118.8285 121.6365 119.4307 120.7718 119.6483 119.5765 122.636 111.5444 125.7734 118.5366 121.1203 120.3386 118.466 121.1311 120.4014 120.7278 119.2485 120.0235 120.6172 119.194 120.1887 120.5401 119.8123 119.6469 120.6933 119.7375 119.5691 119.8368 120.0012 120.161 119.7993 120.001 120.1993 123.6487 110.228 126.1143 110.0524 104.7747 110.2455 111.2733 109.156 111.28 110.7626 109.7201 109.3792 110.4771 107.5415 108.9088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">22 22 22 8 8 23 23 13 13 13 8 8 8 9 9 9 25 25 25 6 6 6 9 9 9 25 25 25 6 6 8 8 25 25 5 5 5 13 13 13 26 26 26 5 5 7 7 26 26 6 6 11 11 27 27 6 6 10 10 27 27 1 1 5 5 28 28 5 5 14 14 5 5 10 10 7 7 9 9 7 7 16 16 7 7 12 12 8 8 11 11 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 14 14 33 33 16 16 35 35 1 1 1 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">8 8 8 22 22 13 13 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">5 12 28 4 24 3 6 37 38 39 7 13 26 7 13 26 7 13 26 1 12 28 1 12 28 1 12 28 10 14 10 14 10 14 10 11 27 10 11 27 10 11 27 2 3 2 3 2 3 9 15 9 15 9 15 12 16 12 16 12 16 11 17 11 17 11 17 7 15 7 15 18 29 18 29 19 30 19 30 8 17 8 17 20 31 20 31 21 32 21 32 19 33 19 33 18 34 18 34 21 35 21 35 20 36 20 36 15 34 15 34 17 36 17 36 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-138.8274 99.259 -20.2467 -0.5981 -179.566 -0.2729 -177.9287 -60.5657 179.7182 59.8949 -74.6591 165.6801 44.1736 41.2349 -78.4259 160.0676 163.9969 44.3361 -77.1704 -73.9321 44.4955 170.9436 176.3423 -65.2301 61.218 49.8229 168.2505 -65.3014 -24.8808 156.0341 88.8494 -90.2357 -147.2052 33.7097 -42.3697 70.3889 -164.5626 79.4858 -167.7557 -42.7072 -160.057 -47.2984 77.7501 -41.0727 141.3606 -154.432 28.0013 82.2586 -95.3082 28.5446 -154.7909 -84.5901 92.0744 150.2419 -33.0936 -37.7082 146.0273 70.3516 -105.9128 -163.4075 20.3281 107.4001 -71.9283 -8.8905 171.7812 -135.7671 44.9045 -2.2967 -179.3469 176.8894 -0.1607 179.6041 -1.1701 0.6121 179.8378 -176.802 3.6377 -0.4916 179.948 5.4575 -175.2136 -178.194 1.1348 175.8814 -3.9513 -0.361 179.8062 178.3105 -1.8234 -1.0259 178.8401 -0.4126 179.2755 -179.6446 0.0435 0.6885 -179.1818 -179.7478 0.3819 -0.5358 179.8237 179.2957 -0.3449 0.1303 179.9057 -179.7345 0.041 -0.24 179.6305 -179.9286 -0.0581 0.6528 -179.1222 -179.7072 0.5178 -42.9562 -165.1871 75.4059 138.1074 15.8765</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.239113"
                                 y3="-2.448754"
                                 z3="-0.32024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.236626"
                                 y3="-0.040173"
                                 z3="1.312951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.18138"
                                 y3="1.320535"
                                 z3="2.776453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.774035"
                                 y3="-3.465691"
                                 z3="-2.067338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.033921"
                                 y3="-0.232913"
                                 z3="-0.358416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.879452"
                                 y3="-0.005883"
                                 z3="1.178905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.295337"
                                 y3="1.028951"
                                 z3="1.191351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.156699"
                                 y3="-1.116396"
                                 z3="-0.805187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.836261"
                                 y3="1.162918"
                                 z3="-0.914886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.056344"
                                 y3="1.91756"
                                 z3="0.007629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.55227"
                                 y3="0.262016"
                                 z3="0.830573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.475511"
                                 y3="-0.753716"
                                 z3="-0.150731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.110555"
                                 y3="0.539029"
                                 z3="1.857964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.286252"
                                 y3="1.726751"
                                 z3="-2.092393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.270837"
                                 y3="3.234261"
                                 z3="-0.248865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.778433"
                                 y3="0.569956"
                                 z3="1.424972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.638923"
                                 y3="-1.431049"
                                 z3="-0.53134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.952723"
                                 y3="3.072708"
                                 z3="-2.353927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.191338"
                                 y3="3.810259"
                                 z3="-1.451366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.933068"
                                 y3="-0.123994"
                                 z3="1.045107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.864261"
                                 y3="-1.118656"
                                 z3="0.067053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.12961"
                                 y3="-3.557567"
                                 z3="-1.048565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.514284"
                                 y3="0.369553"
                                 z3="1.870447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.393404"
                                 y3="-4.774071"
                                 z3="-0.37036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.004445"
                                 y3="-0.698709"
                                 z3="-0.624015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.602759"
                                 y3="-0.959588"
                                 z3="1.694493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.370873"
                                 y3="1.575623"
                                 z3="2.152012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.250153"
                                 y3="-1.155528"
                                 z3="-1.915196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.882803"
                                 y3="1.160666"
                                 z3="-2.803169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.86503"
                                 y3="3.819037"
                                 z3="0.448638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.839748"
                                 y3="1.350395"
                                 z3="2.181542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.589483"
                                 y3="-2.206317"
                                 z3="-1.302433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.300289"
                                 y3="3.534542"
                                 z3="-3.276785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.055119"
                                 y3="4.848571"
                                 z3="-1.669368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.886965"
                                 y3="0.117183"
                                 z3="1.512152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.764223"
                                 y3="-1.652214"
                                 z3="-0.234411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.722063"
                                 y3="1.398175"
                                 z3="1.559935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.212041"
                                 y3="-0.344052"
                                 z3="1.421016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.49226"
                                 y3="0.29186"
                                 z3="2.962501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.016333"
                                 y3="-4.533223"
                                 z3="0.506497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.001337"
                                 y3="-5.37721"
                                 z3="-1.063301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.435208"
                                 y3="-5.413244"
                                 z3="-0.024896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C20H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2115999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18O4/c1-11(21)24-19-15-10-6-5-9-14(15)16-12-7-3-4-8-13(12)17(19)18(16)20(22)23-2/h3-10,16-19H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,18,20,21,15,14,16,17,22,10,9,11,12,7,5,6,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.1,22.1/rA:42OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s7s9;s7;s8s11;s2s3s6;s9;s10;s11;s12;s14;s15s18;s16;s17s20;s1s4;s2;s22;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.177758 0.000000 5.250662 2.259847 0.000000 2.261190 6.264657 7.423257 0.000000 2.354385 2.771737 3.682019 4.079212 0.000000 2.936850 2.361231 2.450829 5.024180 1.561653 0.000000 3.829488 3.692232 2.954944 5.572254 2.400209 1.565620 0.000000 1.472080 4.142393 4.922742 2.737392 1.548458 2.498693 2.933922 0.000000 3.708688 3.488902 3.931943 5.034404 1.515610 2.398316 2.394722 2.488629 0.000000 4.382419 3.956106 3.540989 5.828757 2.390435 2.397713 1.521349 3.148166 1.424356 0.000000 3.446984 4.822606 4.341319 4.785325 2.889123 2.471108 1.515992 2.554085 3.092464 2.450653 0.000000 2.416986 4.985554 5.122868 3.394151 2.571307 2.805893 2.524262 1.516283 3.098662 3.083403 1.414412 0.000000 4.144118 1.378604 1.208052 6.306079 2.582126 1.507868 2.544153 3.869528 3.114765 3.089315 3.814257 4.308818 0.000000 4.655305 4.303760 4.967084 5.586310 2.628808 3.724097 3.710973 3.438385 1.380914 2.441142 4.329710 4.189284 4.206600 0.000000 5.706295 5.046136 4.339155 6.960561 3.706169 3.722932 2.634049 4.387566 2.441252 1.380774 3.411964 4.167113 4.168217 2.845296 0.000000 4.611286 6.046961 5.195153 5.700902 4.284754 3.711100 2.535946 3.832869 4.346556 3.443960 1.397001 2.435683 4.908222 5.498336 4.023467 0.000000 3.059964 6.313321 6.461272 3.158618 3.867197 4.163532 3.809417 2.517029 4.353467 4.332220 2.429422 1.398989 5.669878 5.274048 5.239536 2.801899 0.000000 5.927197 5.324682 5.558822 6.768640 3.862096 4.686576 4.278270 4.601957 2.394097 2.777554 4.931128 5.039039 5.049765 1.411114 2.440181 5.870721 6.041984 0.000000 6.360580 5.633920 5.294662 7.365515 4.272204 4.685591 3.867361 4.981025 2.777076 2.393575 4.564805 5.029901 5.033488 2.439418 1.411166 5.252849 6.027283 1.392230 0.000000 4.967472 7.175185 6.516955 5.552814 5.162627 4.815828 3.818868 4.320812 5.314529 4.599969 2.421410 2.804668 6.133980 6.364783 5.134606 1.399659 2.422476 6.755982 6.222656 0.000000 4.330916 7.289580 7.059765 4.428735 4.995773 4.997729 4.314334 3.808782 5.316455 4.959161 2.799021 2.426260 6.453968 6.267961 5.653352 2.423711 1.398970 6.828764 6.561073 1.396666 0.000000 1.376910 5.411133 6.615687 1.208976 3.589350 4.312109 5.106940 2.453423 4.820141 5.579170 4.488244 3.237149 5.499850 5.569404 6.840204 5.492822 3.329602 6.843680 7.385805 5.535267 4.597881 0.000000 5.569475 1.452958 2.677248 7.627684 4.176568 3.719030 4.901880 5.584366 4.681385 5.073425 6.155971 6.420634 2.409728 5.288315 5.966190 7.309058 7.757520 6.151187 6.446764 8.501913 8.698679 6.746010 0.000000 2.330969 5.772975 7.088266 2.440186 4.586123 5.037071 6.048832 3.724282 5.978333 6.710768 5.530828 4.438956 6.011910 6.784045 8.036750 6.468570 4.516273 8.112910 8.654486 6.507313 5.628597 1.487746 6.961303 0.000000 2.504263 2.388258 3.958767 4.178435 1.108795 2.235204 3.401376 2.208581 2.216961 3.322489 3.960939 3.512423 2.775513 2.924857 4.559155 5.355724 4.701678 4.280456 4.929773 6.194379 5.924157 3.592701 3.696325 4.389575 0.000000 2.531601 2.815698 2.976851 4.725197 2.219998 1.118903 2.239200 2.617206 3.371708 3.379654 2.623514 2.786834 2.132141 4.692983 4.704060 3.720834 3.960443 5.724648 5.728624 4.657644 4.756904 3.848406 4.134925 4.342549 2.721812 0.000000 4.762323 4.040900 2.639885 6.586372 3.398014 2.238618 1.107892 4.004730 3.321650 2.213100 2.206233 3.456685 2.705268 4.558934 2.919811 2.708560 4.624338 4.929164 4.277150 4.099167 4.879544 6.054052 5.039707 6.874961 4.303609 2.754011 0.000000 2.110853 4.880838 5.835650 2.373700 2.218925 3.488718 3.797976 1.114623 2.748837 3.638003 3.353235 2.185473 4.762479 3.271005 4.695459 4.530587 2.774381 4.417847 5.006905 4.836457 4.122190 2.556437 6.273502 3.986795 2.638000 3.714257 4.900606 0.000000 4.679163 4.496365 5.589892 5.385482 2.939299 4.269012 4.551685 3.651919 2.158904 3.436485 5.080490 4.688130 4.707915 1.086981 3.932230 6.320857 5.685438 2.173194 3.421808 7.091117 6.816321 5.421270 5.421553 6.584677 2.867191 5.134487 5.459401 3.271506 0.000000 6.410578 5.697729 4.576226 7.707508 4.547048 4.266910 2.942916 5.141236 3.436358 2.158480 3.642880 4.652096 4.647446 3.932240 1.086986 3.894980 5.627651 3.422806 2.173938 5.031513 5.789802 7.562853 6.546564 8.723297 5.458434 5.151875 2.859822 5.541848 5.019140 0.000000 5.492889 6.293683 5.056336 6.746468 4.895259 4.083775 2.749151 4.712150 4.809995 3.665368 2.160390 3.424606 5.026780 5.952482 4.006886 1.088689 3.890564 6.157896 5.332582 2.158855 3.408358 6.470435 7.425673 7.380688 5.961223 4.174218 2.479303 5.456090 6.869194 3.605088 0.000000 3.004070 6.743587 7.199801 2.338152 4.232558 4.799214 4.684978 2.711756 4.820546 5.071787 3.423185 2.162730 6.294076 5.578027 6.007164 3.896426 1.094563 6.443677 6.629806 3.413537 2.164153 2.818031 8.195473 4.044717 4.882346 4.552615 5.581979 2.636684 5.795699 6.507294 4.985069 0.000000 6.757743 6.131367 6.505370 7.400598 4.773002 5.706565 5.365468 5.464690 3.379126 3.866446 5.976363 5.988859 5.999606 2.161270 3.424457 6.894292 6.907384 1.088926 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4.842372 7.661186 6.753136 4.307678 2.485396 8.540303 8.154445 2.489240 0.000000 6.199255 2.082395 2.817981 8.186660 4.465749 4.108798 5.044451 5.976553 4.612975 4.944527 6.417950 6.779892 2.765308 5.025163 5.618898 7.547291 8.158557 5.685974 5.950929 8.803030 9.071279 7.409614 1.094373 7.782027 4.068416 4.748244 5.130306 6.581859 5.210996 6.189601 7.587468 8.639689 6.298132 6.719754 9.694155 10.124928 0.000000 5.673778 2.001571 3.713888 7.599102 4.542622 4.352505 5.680589 5.863093 5.184096 5.804633 6.817026 6.881974 3.254224 5.660750 6.756832 8.042580 8.162775 6.638240 7.121540 9.155477 9.209369 6.705128 1.094571 6.786263 3.820550 4.658235 5.948818 6.451695 5.584957 7.430183 8.263223 8.470477 7.239795 8.016033 10.109944 10.196939 1.815140 0.000000 6.031303 2.099495 2.536327 8.194653 4.823275 4.040080 5.157651 6.147477 5.399926 5.572389 6.409552 6.811735 2.636970 6.155433 6.454277 7.436687 8.125830 6.966049 7.096428 8.650751 8.955703 7.229690 1.095036 7.319306 4.475885 4.278105 5.094605 6.955382 6.388039 6.889197 7.449076 8.636066 7.722199 7.930730 9.492307 9.984095 1.801092 1.816217 0.000000 2.373305 5.076176 6.385649 3.312049 4.386462 4.579048 5.755631 3.843335 5.873566 6.540875 5.449501 4.574484 5.362045 6.783389 7.909563 6.425440 4.905251 8.126270 8.609735 6.650411 5.972652 2.164095 6.175211 1.102237 4.118000 3.788568 6.476887 4.344814 6.642667 8.561724 7.231327 4.657105 8.915306 9.690225 7.581988 6.501076 7.072740 5.999122 6.433930 0.000000 3.115924 6.255162 7.809994 2.795343 5.192467 5.821812 6.914023 4.422918 6.543894 7.433275 6.473680 5.323932 6.690743 7.183764 8.742949 7.473082 5.395059 8.548052 9.231266 7.509329 6.564071 2.142512 7.346629 1.101602 4.804953 5.222995 7.782229 4.484925 6.822605 9.504749 8.399024 4.796429 9.187394 10.298059 8.455378 6.914068 8.162782 7.016733 7.780230 1.782359 0.000000 3.054527 6.643951 7.748411 2.842417 5.394943 5.693595 6.557492 4.375994 6.756820 7.347338 5.847070 4.775905 6.742079 7.630039 8.651966 6.587223 4.579380 8.908542 9.354164 6.430871 5.496394 2.141221 7.844140 1.102037 5.342068 4.885563 7.320337 4.662148 7.503884 9.254404 7.509793 4.069076 9.677273 10.399692 7.264040 5.738433 8.689336 7.725205 8.108803 1.778704 1.772920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2910026 0.2193721 0.1752583</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-10.02499 -9.96544 -9.94702 -9.92280 -9.91762 -9.91679 -9.91475 -9.91155 -9.90777 -9.90705 -9.90658 -9.90336 -9.90280 -9.90236 -9.90187 -9.90121 -9.90111 -9.90058 -9.89839 -1.03034 -1.02979 -0.94847 -0.94714 -0.82568 -0.78451 -0.75858 -0.72637 -0.70124 -0.68839 -0.68340 -0.67752 -0.65541 -0.64694 -0.59591 -0.58073 -0.55727 -0.54879 -0.52676 -0.51894 -0.50968 -0.49014 -0.47808 -0.45656 -0.44880 -0.44734 -0.43899 -0.42852 -0.41793 -0.41445 -0.41149 -0.40938 -0.40263 -0.39967 -0.38674 -0.38173 -0.37773 -0.36871 -0.36787 -0.36082 -0.35847 -0.35338 -0.33909 -0.33550 -0.32872 -0.32285 -0.31686 -0.30661 -0.30489 -0.30115 -0.29441 -0.28938 -0.28697 -0.25976 -0.25776 -0.23584 -0.23098 -0.23018 -0.22605 -0.22146 -0.20829</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.05079 -0.04462 -0.04009 -0.03385 -0.02773 -0.02187 0.05207 0.07019 0.08509 0.08970 0.09248 0.10068 0.10394 0.10822 0.11758 0.12463 0.12752 0.12997 0.13526 0.13567 0.13895 0.14548 0.14860 0.15059 0.15468 0.16013 0.16736 0.17257 0.17458 0.17518 0.18047 0.18959 0.19664 0.20238 0.20457 0.21522 0.21796 0.22364 0.22697 0.22923 0.23192 0.23866 0.24703 0.25056 0.25669 0.25917 0.26484 0.27333 0.27669 0.28206 0.28794 0.29393 0.29871 0.30349 0.30949 0.31850 0.32017 0.32761 0.32934 0.34006 0.34105 0.34795 0.35725 0.36409 0.36732 0.37712 0.37907 0.38464 0.38946 0.39700 0.40184 0.40641 0.41023 0.41177 0.41425 0.42713 0.43219 0.43903 0.44110 0.44669 0.46041 0.46795 0.47242 0.48129 0.49174 0.49824 0.50913 0.51478 0.52195 0.53263 0.54775 0.54911 0.55744 0.56259 0.57057 0.57784 0.59050 0.59411 0.60123 0.62839 0.62996 0.63280 0.64126 0.64981 0.65716 0.66604 0.67745 0.69705 0.70627 0.72083 0.74062 0.74938 0.75181 0.77240 0.78608 0.80512 0.81866 0.82440 0.83738 0.84621 0.84738 0.85823 0.86516 0.87629 0.90011 0.90681 0.93157 0.93485 0.94560 0.94809 0.97258 0.97566 0.97963 1.00703 1.01043 1.03687 1.04260 1.05845 1.05922 1.06709 1.07490 1.08310 1.10507 1.11254 1.11617 1.13239 1.14637 1.16689 1.18291 1.21426 1.22365 1.23410 1.24544 1.27408 1.29594 1.32529 1.36967 1.37959 1.40711 1.46506 1.49114 1.50811 1.55902 1.66131 1.68092 1.74524 1.80256 22.29299 22.38131 22.40930 22.47242 22.51049 22.53217 22.57633 22.59221 22.59561 22.61408 22.63720 22.65721 22.68427 22.70179 22.70891 22.72426 22.72869 22.73360 22.81117 22.82931 41.50898 41.53700 41.54086 41.56087</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string"
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                            size="276">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="276">1.13237 0.85926 0.94994 0.89094 1.23635 0.98573 1.21452 0.45260 0.14893 0.38584 1.13234 0.85932 0.94910 0.87725 0.97956 1.23083 1.23190 0.13102 0.43933 0.43094 1.13244 0.85922 0.97351 0.83545 1.30961 1.04890 1.05509 0.43060 0.29276 0.26264 1.13243 0.85924 0.97045 0.84245 1.04323 1.30773 1.06714 0.32177 0.42326 0.25428 1.17428 0.81391 0.71638 0.69197 0.90970 0.88569 0.84305 0.25802 0.06903 0.06995 1.17429 0.81392 0.71982 0.64387 0.85766 0.90707 0.87231 0.06599 0.15312 0.05466 1.17424 0.81391 0.71268 0.75377 0.86578 0.87057 0.91804 0.09483 0.14740 0.22799 1.17442 0.81381 0.73917 0.66945 0.89831 0.70702 0.95268 0.08991 0.00173 0.23584 1.17433 0.81378 0.75092 0.38478 0.82206 0.88362 0.90802 0.06808 -0.08207 -0.10163 1.17436 0.81372 0.75477 0.39743 0.81242 0.92179 0.86839 0.09282 -0.11309 -0.09196 1.17435 0.81368 0.75425 0.39515 0.91711 0.84243 0.84245 -0.11991 -0.00898 0.01507 1.17430 0.81377 0.75213 0.39164 0.90459 0.86949 0.84871 -0.08027 -0.00363 -0.02109 1.17456 0.81374 0.80454 0.23755 0.86893 0.78455 0.81949 0.06727 0.12704 0.13380 1.17433 0.81401 0.74945 0.55964 0.82319 0.91443 0.90437 0.24261 0.13414 0.17035 1.17432 0.81401 0.74959 0.55817 0.82172 0.92262 0.89816 0.23205 0.13019 0.16982 1.17433 0.81398 0.75128 0.55320 0.92000 0.86294 0.85660 0.06004 0.23146 0.24006 1.17434 0.81395 0.75199 0.56734 0.91946 0.86125 0.85462 0.01034 0.22593 0.21605 1.17438 0.81414 0.75474 0.51733 0.81194 0.90551 0.90326 0.17325 0.02636 0.15370 1.17439 0.81413 0.75555 0.51727 0.80865 0.92817 0.88219 0.16575 0.15573 0.02874 1.17439 0.81410 0.75589 0.51819 0.93447 0.84499 0.84115 0.12412 0.10079 0.12811 1.17437 0.81410 0.75266 0.53505 0.93473 0.85051 0.84145 0.11598 0.13564 0.11560 1.17458 0.81401 0.81464 0.18101 0.77527 0.87212 0.82833 0.11706 0.03698 0.07415 1.17433 0.81431 0.75369 0.66191 0.73255 0.96517 0.95258 0.08625 0.18634 0.17423 1.17413 0.81433 0.72667 0.71272 0.93191 0.89767 0.93176 0.21412 0.17327 0.20860 0.50746 0.19168 0.50256 0.20464 0.51027 0.18985 0.50660 0.19599 0.52019 0.22314 0.51970 0.22976 0.51982 0.23465 0.51313 0.20096 0.51932 0.25211 0.51915 0.25219 0.51945 0.24979 0.51924 0.24706 0.51436 0.24521 0.51556 0.25377 0.51238 0.24545 0.50536 0.23464 0.50385 0.25053 0.50350 0.24840</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4206 -0.7378 0.3961</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6490</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.5395 -128.9959 -144.5867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4981 -6.9055 -8.8116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.5012 3.0448 -12.5460 -6.4981 -6.9055 -8.8116</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.5164 -12.1920 -31.4350 -1.6178 -6.0279 22.0611 7.5204 20.9306 -1.6608 -12.6582</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3102.3171 -3540.6431 -1787.2243 -269.9814 -104.9531 -445.3323 -202.1037 -272.6364 -202.6986 -1293.0824 -857.7375 -1016.1260 0.5486 -142.2446 -169.5153</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="0.214298"
                                 y3="-2.544908"
                                 z3="-0.244848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.3203"
                                 y3="-0.013398"
                                 z3="1.326822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.180467"
                                 y3="1.43998"
                                 z3="2.738654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.575206"
                                 y3="-3.545578"
                                 z3="-2.205572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.024888"
                                 y3="-0.255429"
                                 z3="-0.350407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.908755"
                                 y3="-0.009547"
                                 z3="1.189489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.279684"
                                 y3="0.999996"
                                 z3="1.229064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.154902"
                                 y3="-1.166826"
                                 z3="-0.767283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.825537"
                                 y3="1.159975"
                                 z3="-0.896677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.08421"
                                 y3="1.918082"
                                 z3="0.047478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.558672"
                                 y3="0.245774"
                                 z3="0.854213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.493639"
                                 y3="-0.758726"
                                 z3="-0.156334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.159372"
                                 y3="0.575327"
                                 z3="1.833379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.236995"
                                 y3="1.728603"
                                 z3="-2.113349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.254056"
                                 y3="3.256083"
                                 z3="-0.208336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.807223"
                                 y3="0.574145"
                                 z3="1.427008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.682466"
                                 y3="-1.394052"
                                 z3="-0.587201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.906757"
                                 y3="3.084302"
                                 z3="-2.374316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.171395"
                                 y3="3.839794"
                                 z3="-1.430414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.988821"
                                 y3="-0.075518"
                                 z3="1.004269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.926884"
                                 y3="-1.057905"
                                 z3="-0.011073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.047711"
                                 y3="-3.64129"
                                 z3="-1.072947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.591705"
                                 y3="0.45857"
                                 z3="1.929448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.372103"
                                 y3="-4.925103"
                                 z3="-0.389978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.975262"
                                 y3="-0.722831"
                                 z3="-0.649225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.675327"
                                 y3="-0.953005"
                                 z3="1.719749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.373357"
                                 y3="1.525131"
                                 z3="2.192232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.234209"
                                 y3="-1.255341"
                                 z3="-1.866144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.811723"
                                 y3="1.148192"
                                 z3="-2.844255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.826716"
                                 y3="3.844241"
                                 z3="0.517271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.853324"
                                 y3="1.344618"
                                 z3="2.205977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.627643"
                                 y3="-2.151466"
                                 z3="-1.377677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.22759"
                                 y3="3.552448"
                                 z3="-3.311678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.069618"
                                 y3="4.887008"
                                 z3="-1.645589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.95079"
                                 y3="0.18652"
                                 z3="1.458848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.841077"
                                 y3="-1.554953"
                                 z3="-0.35337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.71076"
                                 y3="1.541833"
                                 z3="1.760999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.375538"
                                 y3="-0.113589"
                                 z3="1.413948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.597531"
                                 y3="0.258163"
                                 z3="3.013983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.348485"
                                 y3="-4.80256"
                                 z3="0.105889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.414353"
                                 y3="-5.740655"
                                 z3="-1.12659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.367158"
                                 y3="-5.184503"
                                 z3="0.389545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C20H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2115999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18O4/c1-11(21)24-19-15-10-6-5-9-14(15)16-12-7-3-4-8-13(12)17(19)18(16)20(22)23-2/h3-10,16-19H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,18,20,21,15,14,16,17,22,10,9,11,12,7,5,6,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.1,22.1/rA:42OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s7s9;s7;s8s11;s2s3s6;s9;s10;s11;s12;s14;s15s18;s16;s17s20;s1s4;s2;s22;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.304177 0.000000 5.352237 2.324822 0.000000 2.338609 6.334751 7.542870 0.000000 2.431031 2.853172 3.708378 4.102075 0.000000 2.994603 2.415455 2.473518 5.121728 1.563721 0.000000 3.870759 3.741178 2.919725 5.704936 2.402650 1.559850 0.000000 1.519327 4.218140 4.953886 2.811368 1.548011 2.509904 2.948913 0.000000 3.811122 3.541835 3.889714 5.081094 1.530203 2.393073 2.401225 2.528242 0.000000 4.474445 3.979902 3.444605 5.946650 2.401529 2.387430 1.539950 3.199636 1.419762 0.000000 3.484144 4.908656 4.354125 4.970295 2.894321 2.503157 1.531396 2.568123 3.096100 2.479213 0.000000 2.472919 5.092080 5.168590 3.579028 2.575646 2.853771 2.546786 1.527096 3.099694 3.113912 1.426342 0.000000 4.223530 1.396764 1.252036 6.385366 2.597331 1.523389 2.548438 3.892866 3.094210 3.049383 3.858915 4.368426 0.000000 4.774945 4.382865 4.951301 5.577595 2.662582 3.746686 3.742046 3.483215 1.404609 2.456418 4.338313 4.180081 4.213964 0.000000 5.819981 5.081558 4.232006 7.096103 3.739866 3.737698 2.675201 4.459190 2.456218 1.403606 3.448622 4.202137 4.144839 2.861032 0.000000 4.653298 6.156443 5.229449 5.928714 4.304936 3.769033 2.570795 3.857551 4.351972 3.474141 1.412375 2.451330 4.983192 5.497509 4.047938 0.000000 3.135748 6.450030 6.537673 3.418879 3.885487 4.239145 3.847550 2.544138 4.350277 4.362057 2.455527 1.415131 5.760300 5.238538 5.259702 2.818936 0.000000 6.058228 5.396235 5.519836 6.795586 3.906912 4.719387 4.328547 4.667094 2.427560 2.811003 4.955702 5.044820 5.056550 1.419534 2.463426 5.877465 6.010986 0.000000 6.493984 5.689028 5.213119 7.463378 4.320384 4.714342 3.916727 5.060875 2.809663 2.425849 4.596698 5.053910 5.026047 2.461510 1.419579 5.263220 6.020687 1.415089 0.000000 5.032334 7.316499 6.585206 5.830708 5.196614 4.901521 3.868457 4.362142 5.321474 4.634595 2.455885 2.835437 6.237892 6.346932 5.149606 1.413133 2.444968 6.735428 6.210052 0.000000 4.406270 7.443295 7.148438 4.715727 5.027839 5.091543 4.367490 3.848579 5.318721 4.994878 2.838437 2.455868 6.565970 6.232964 5.669133 2.446489 1.411911 6.790205 6.542009 1.414157 0.000000 1.398732 5.501272 6.731448 1.253097 3.624444 4.384404 5.186001 2.495575 4.883214 5.672687 4.594150 3.352621 5.576541 5.618600 6.954415 5.624462 3.496850 6.916514 7.492824 5.706303 4.780108 0.000000 5.736735 1.484042 2.726178 7.734892 4.292984 3.785603 4.951172 5.696012 4.760564 5.097990 6.247283 6.547038 2.437027 5.404746 5.989791 7.416868 7.917025 6.244653 6.500807 8.646769 8.867450 6.880945 0.000000 2.389832 5.980311 7.319345 2.469183 4.715247 5.190896 6.176805 3.813756 6.122950 6.863194 5.658080 4.571026 6.196158 6.927471 8.207123 6.606912 4.673073 8.268858 8.828715 6.669336 5.794831 1.513560 7.222791 0.000000 2.566024 2.493428 4.024622 4.110353 1.100439 2.242115 3.403069 2.179144 2.219922 3.322031 3.960708 3.503927 2.807567 2.949276 4.582138 5.372620 4.706252 4.314151 4.968072 6.222807 5.945993 3.576223 3.858890 4.505155 0.000000 2.570281 2.834279 3.004995 4.867587 2.212317 1.107148 2.228684 2.630651 3.366442 3.374767 2.678988 2.874342 2.133331 4.711596 4.722042 3.813928 4.097720 5.754544 5.757465 4.799601 4.918038 3.943198 4.168277 4.507821 2.711982 0.000000 4.780158 4.093789 2.613014 6.715170 3.404482 2.237083 1.101015 4.006630 3.333474 2.227947 2.198186 3.462195 2.728666 4.601377 2.961951 2.722801 4.645305 4.992301 4.333357 4.128549 4.914691 6.120404 5.085120 6.987778 4.317779 2.732057 0.000000 2.119609 4.936800 5.856584 2.340230 2.209663 3.492172 3.830003 1.105270 2.810103 3.719402 3.377557 2.180881 4.771483 3.336086 4.806419 4.562047 2.765665 4.515810 5.129793 4.871177 4.137163 2.521250 6.374437 4.001729 2.578026 3.711777 4.921464 0.000000 4.790372 4.585082 5.602676 5.304416 2.967918 4.292645 4.581252 3.679774 2.183062 3.455308 5.084544 4.667620 4.725388 1.096090 3.957110 6.317268 5.635160 2.188225 3.454612 7.067879 6.769446 5.434535 5.567056 6.706780 2.888880 5.151364 5.502986 3.304467 0.000000 6.518110 5.721407 4.445016 7.879502 4.581331 4.279652 2.982553 5.216532 3.454631 2.181875 3.687581 4.699557 4.618946 3.956639 1.095616 3.929829 5.665984 3.455968 2.188544 5.059702 5.824193 7.692127 6.543417 8.897284 5.483606 5.168719 2.896429 5.660165 5.052712 0.000000 5.526776 6.382065 5.062794 6.968902 4.912817 4.125560 2.774301 4.735937 4.816074 3.690133 2.170449 3.442863 5.085052 5.961101 4.029739 1.096606 3.915526 6.176066 5.347725 2.179505 3.440924 6.594094 7.502666 7.513438 5.978441 4.238734 2.486566 5.495609 6.877942 3.634141 0.000000 3.084595 6.874859 7.277403 2.615617 4.241607 4.866649 4.715901 2.730667 4.808477 5.093764 3.445401 2.171951 6.376660 5.525539 6.020204 3.915030 1.096145 6.395197 6.613062 3.440353 2.179795 2.994743 8.358729 4.203223 4.874256 4.684012 5.598519 2.601955 5.722462 6.540846 5.011597 0.000000 6.899997 6.213725 6.478967 7.406452 4.828058 5.748911 5.422658 5.536857 3.423128 3.906712 6.004332 5.995624 6.016900 2.182313 3.451643 6.899649 6.868710 1.095784 2.176527 7.681177 7.662764 7.641217 6.954046 9.007612 5.091726 6.776382 6.079973 5.228887 2.517965 4.355017 7.209222 7.151072 0.000000 7.568094 6.658884 6.013856 8.466268 5.414803 5.742049 4.839071 6.117810 3.905502 3.421207 5.477896 6.009994 5.971784 3.449863 2.181657 5.961218 6.884683 2.175799 1.095921 6.856279 7.272698 8.547530 7.356621 9.901979 6.053475 6.781312 5.111100 6.148510 4.353733 2.517642 5.927234 7.493689 2.497929 0.000000 6.086165 8.274559 7.352815 6.819256 6.259189 5.869009 4.746975 5.457815 6.313641 5.508311 3.446093 3.931182 7.130627 7.309397 5.853292 2.178565 3.439450 7.576354 6.923224 1.095760 2.181202 6.715824 9.557964 7.607892 7.296648 5.746284 4.825207 5.948165 8.072985 5.592269 2.509733 4.348455 8.500575 7.453721 0.000000 5.152534 8.473932 8.236038 5.058744 6.008188 6.150550 5.462433 4.720403 6.306864 6.039959 3.933835 3.446468 7.637163 7.128971 6.648900 3.440838 2.177193 7.657970 7.442325 2.181342 1.095433 5.277021 9.911756 6.207777 6.873313 5.923755 5.993958 4.858137 7.600740 6.784129 4.348440 2.510841 8.465569 8.120069 2.515730 0.000000 6.398675 2.130875 2.714510 8.340076 4.612357 4.145919 5.047878 6.115857 4.722712 4.947998 6.465896 6.889362 2.729277 5.206967 5.609485 7.587361 8.294170 5.826703 6.005961 8.880944 9.192811 7.585451 1.102728 8.079103 4.291949 4.744538 5.102400 6.740405 5.455981 6.124670 7.579727 8.794538 6.473569 6.756259 9.760826 10.261493 0.000000 5.941491 2.059522 3.791689 7.764717 4.696937 4.473629 5.766784 6.037619 5.259607 5.830359 6.966040 7.075845 3.315758 5.741345 6.758611 8.211622 8.400929 6.674387 7.127604 9.373394 9.458196 6.931158 1.098864 7.172111 4.023647 4.784362 6.028344 6.597868 5.694309 7.411910 8.394513 8.717627 7.278519 8.001028 10.330786 10.468055 1.817360 0.000000 6.139212 2.133442 2.704570 8.274624 4.934235 4.124017 5.246283 6.238124 5.507673 5.650270 6.524078 6.941709 2.727460 6.304358 6.550477 7.579494 8.288347 7.116363 7.222979 8.824723 9.140495 7.313481 1.102910 7.503829 4.610611 4.304144 5.195210 7.032215 6.547658 6.965342 7.572879 8.791822 7.888143 8.057300 9.674400 10.183997 1.797386 1.817583 0.000000 2.550762 5.321166 6.825903 3.259362 4.581410 4.933611 6.130425 4.030032 6.068808 6.838774 5.873433 4.949649 5.706437 6.898807 8.222444 6.922732 5.324177 8.279439 8.856413 7.186017 6.470365 2.165078 6.443860 1.101918 4.196098 4.228091 6.881659 4.356214 6.658031 8.925687 7.736495 5.003884 9.027765 9.948186 8.148759 7.004894 7.368555 6.317802 6.680137 0.000000 3.321189 6.874972 8.343908 2.638521 5.573412 6.201150 7.174063 4.623101 6.916692 7.755236 6.607098 5.422311 7.190142 7.578935 9.068145 7.534993 5.364158 8.926318 9.588344 7.484803 6.482196 2.150282 8.075892 1.099777 5.276635 5.575961 8.026626 4.591908 7.235968 9.803712 8.484386 4.711589 9.581114 10.651329 8.402420 6.762952 8.934871 7.920326 8.404115 1.808765 0.000000 2.776330 6.419982 7.476128 3.076360 5.175045 5.389622 6.241833 4.186291 6.582499 7.125129 5.578846 4.599396 6.453189 7.525213 8.462490 6.339738 4.547769 8.811068 9.221726 6.292539 5.464517 2.149984 7.668500 1.105192 5.145143 4.556511 6.947583 4.532563 7.436935 9.041334 7.218716 4.175186 9.621673 10.279379 7.141497 5.808744 8.538720 7.729303 7.820386 1.780385 1.794082 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2827961 0.2142902 0.1696630</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= 267 267 267 267 268 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 16290 NPrTT= 83994 LenC2= 14488 LenP2D= 46120.</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= 276 RedAO= T EigKep= 4.79D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 267 267 267 267 268 MxSgAt= 42 MxSgA2= 42.</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">-1072.04713134979</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.02364516428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023486185503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.28257337094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258928206661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.35149010884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068916737895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45051853719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099028428349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45614051606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005621978871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45642619348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285677425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45663080763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204614148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45664068464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009877007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45683236495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191680309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45683752789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005162944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45683453718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002990710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45683837345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003836268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45683847157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45683847655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45683847668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45683847672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.45683847670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1072.45683848</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.068444518342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.656296862500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.438466364323e+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">IVT=      250474 IEndB=      250474 NGot=   402653184 MDV=   402495803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495803 LenY=   402419186</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">Fock matrices will be formed incrementally for  20 cycles.</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">5.58897421e-01 -2.90274574e-01 1.55856806e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 8 8 6 6 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009759054 -0.003452086 0.016484836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000341568 -0.012486445 -0.014141075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003946791 0.045094105 0.050839955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035496687 -0.005748620 -0.059479967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001333412 -0.001159207 -0.001729853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009881086 -0.000782486 0.000328143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004611570 -0.003546705 0.008759384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007909080 0.005926307 -0.005161482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003143812 -0.001584195 0.017254075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010773753 -0.011638047 0.000933896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004698510 0.003591288 0.005295603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003514622 0.005590408 -0.004806274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749613 -0.035550312 -0.040811094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002515666 0.002119094 -0.009378263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004211749 0.008908772 -0.000607378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003010169 0.002215003 0.002752200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003228050 -0.007741823 -0.007680878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006513631 -0.001299006 -0.012251050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006712493 0.011321579 0.003814112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009491394 0.004157629 0.006082639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007284543 -0.006599533 -0.003829839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028097374 0.001169903 0.042845037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005263297 -0.003991960 -0.001364842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007471316 -0.018243849 0.007994057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007038803 0.000546327 -0.000784498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001955794 0.006480047 -0.003056603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001991118 -0.002590060 -0.003334969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109281 0.000152610 0.005314781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003740684 -0.003069868 -0.003649599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002894822 0.003198342 0.003909271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000993177 0.003525704 0.003487851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122670 0.000764274 -0.000427853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001364783 0.002938043 -0.003746163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000360733 0.004511699 -0.001614859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004285851 0.000874200 0.001867004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003931431 -0.002106471 -0.001237276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004524796 0.005350590 0.000874530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006950170 0.000978288 0.001351181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002729588 0.001201949 0.005180408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001592763 0.002853401 -0.002072670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000872878 -0.000986696 -0.002715713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002485874 -0.000892193 -0.001486765</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059479967</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012212331</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">-1072.47267785810</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47272613971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048281612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47293205809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205918373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47292663940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005418684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47293514275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008503346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47293616819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001025442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47293626485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47293626635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47293626664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47293626673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47293626674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1072.47293627</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.067275028112e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.602243774056e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.412170620065e+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">IVT=      250474 IEndB=      250474 NGot=   402653184 MDV=   402495803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495803 LenY=   402419186</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">Fock matrices will be formed incrementally for  20 cycles.</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="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="276">-18.810378 -18.804963 -18.762454 -18.762401 -10.033215 -10.029765 -9.968400 -9.952438 -9.926838 -9.922545 -9.920926 -9.920430 -9.917117 -9.912661 -9.911884 -9.909923 -9.909847 -9.908318 -9.907745 -9.907279 -9.907236 -9.907124 -9.906536 -9.905307 -1.010538 -1.005498 -0.932012 -0.930309 -0.822595 -0.779436 -0.754582 -0.720998 -0.697098 -0.683775 -0.679773 -0.675032 -0.654108 -0.646401 -0.594096 -0.579140 -0.555477 -0.547659 -0.525013 -0.517879 -0.510632 -0.488967 -0.473790 -0.456394 -0.445058 -0.440821 -0.432807 -0.422040 -0.415819 -0.412431 -0.410696 -0.408540 -0.400401 -0.398585 -0.383571 -0.379984 -0.376008 -0.369885 -0.365097 -0.360576 -0.359224 -0.352889 -0.337817 -0.332863 -0.328571 -0.320849 -0.316034 -0.307745 -0.306849 -0.301554 -0.293795 -0.291782 -0.288789 -0.260669 -0.258052 -0.234026 -0.229392 -0.228557 -0.224989 -0.222418 -0.209962 -0.057536 -0.052460 -0.047889 -0.042862 -0.033128 -0.026736 0.037863 0.053840 0.081486 0.085882 0.088625 0.094583 0.101515 0.104676 0.113245 0.121965 0.122843 0.127589 0.129774 0.132226 0.133691 0.141358 0.145243 0.148546 0.152901 0.158002 0.162097 0.167836 0.169947 0.172806 0.176195 0.183634 0.192491 0.193457 0.198368 0.200366 0.207033 0.218579 0.222160 0.226150 0.229373 0.231575 0.242083 0.247602 0.256012 0.257891 0.263362 0.267786 0.269139 0.272116 0.280370 0.288683 0.296146 0.296528 0.302097 0.307784 0.314416 0.319366 0.323473 0.332277 0.336661 0.344107 0.351413 0.358397 0.360796 0.366233 0.373394 0.376640 0.384231 0.387453 0.391341 0.396568 0.401822 0.405444 0.407135 0.419306 0.426687 0.429925 0.435617 0.443072 0.456681 0.460213 0.465829 0.471179 0.479566 0.487815 0.492457 0.500301 0.508731 0.519936 0.531878 0.536047 0.543199 0.555770 0.564068 0.571174 0.578485 0.592504 0.594502 0.615825 0.619652 0.623004 0.628179 0.631673 0.646210 0.659810 0.672041 0.693610 0.700114 0.714246 0.729303 0.729602 0.746443 0.764102 0.775563 0.792626 0.810130 0.820777 0.836836 0.841149 0.847138 0.853039 0.861111 0.876413 0.878527 0.909287 0.923485 0.935879 0.942700 0.943827 0.965118 0.974854 0.985263 0.996398 1.002980 1.037235 1.043027 1.044634 1.050363 1.067618 1.073696 1.082952 1.090333 1.104906 1.116695 1.125510 1.139783 1.163727 1.182697 1.204598 1.219266 1.231543 1.239172 1.266224 1.295099 1.324436 1.358567 1.364821 1.397057 1.456017 1.479506 1.496547 1.548455 1.660592 1.668775 1.733235 1.785395 22.288259 22.371228 22.404241 22.462214 22.502978 22.526875 22.568166 22.581982 22.586526 22.606913 22.630187 22.649129 22.677186 22.692565 22.700166 22.708053 22.715727 22.728277 22.792745 22.811928 41.503459 41.523367 41.530412 41.553776</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">29.115918 29.115524 29.116837 29.117066 15.958222 15.955941 15.957788 15.958449 15.955341 15.955804 15.955818 15.953335 15.953170 15.952596 15.952593 15.954819 15.955725 15.954654 15.956053 15.956374 15.955525 15.954307 15.954696 15.953961 2.488836 2.480695 2.824608 2.792392 1.403980 1.502032 1.481142 1.567233 1.578645 1.576910 1.626282 1.638777 1.623043 1.627624 1.621552 1.577874 1.435402 1.449715 1.589580 1.534777 1.768132 1.489996 1.216929 1.207202 1.276877 1.525001 1.254254 1.328706 1.854100 1.283237 1.639851 1.508733 1.443340 1.581617 1.534981 1.267368 1.254025 1.291440 1.410899 1.351344 1.432593 1.416488 1.442102 1.490848 1.335320 1.257090 1.532282 1.983987 1.713370 1.523190 1.474993 1.589300 1.597213 2.294938 2.227890 2.078319 1.235717 2.232695 1.607767 1.375290 1.316473 1.664652 1.845590 1.964019 1.856898 1.607307 1.499553 1.987483 2.110042 1.421743 1.312472 1.393760 1.473453 1.350803 1.254322 1.282865 1.699586 1.395896 1.339604 1.341336 1.175611 1.164011 1.248461 1.379228 1.569028 1.669401 1.456167 1.347980 1.130707 1.267548 1.284874 1.430100 1.649346 1.486230 1.804993 1.742905 1.534051 1.656710 1.380680 1.227487 1.191726 1.372753 1.217874 1.492215 1.298530 1.198393 1.409811 1.342367 1.581040 1.515765 1.436069 1.761648 1.664797 1.745040 1.558997 1.531663 1.773551 1.801861 1.846612 1.702671 1.748995 1.783012 1.890039 1.618064 1.782017 1.759824 2.053364 1.916773 1.805747 1.746973 2.270629 1.892426 1.864612 2.002137 2.009936 1.909185 1.953019 1.972821 2.204834 1.875102 2.036889 2.057701 2.194131 1.846474 1.909163 2.463177 1.915770 2.922233 2.141761 2.072739 2.099471 2.063407 2.403436 2.130903 2.065251 1.956394 2.114299 2.184787 2.067860 2.150772 2.406678 2.940496 2.712231 2.965101 2.303982 2.402872 2.204222 2.314784 2.261663 2.205956 2.250012 2.516460 2.582864 2.321717 2.514211 2.380322 2.543170 2.571868 2.523057 2.625717 2.649944 2.718427 2.681135 2.661633 2.733831 2.899177 2.762794 2.910648 2.874095 2.815940 2.927971 2.767306 2.821598 2.855046 2.856874 2.844292 2.891406 2.860773 2.552496 2.997190 2.933968 2.756677 2.762162 2.854013 2.834128 2.928508 2.705350 2.669147 2.871330 2.669723 2.741980 2.948670 2.707521 2.988273 3.028233 2.904790 3.078885 2.958100 3.201753 3.191315 2.974975 2.994372 2.989817 3.378655 5.163403 5.078745 5.349218 5.063424 57.411511 57.405690 57.405377 57.407666 57.391657 57.410788 57.407233 57.404142 57.404709 57.388368 57.409205 57.411549 57.407414 57.394682 57.397946 57.378528 57.393249 57.393034 57.390680 57.392534 105.849013 105.844570 105.846307 105.840645</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.067275028112D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17159.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T00:53:23.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.256487 -0.261606 -0.200239 -0.221984 -0.431992 -0.262710 -0.579222 -0.282342 0.378116 0.369344 0.374392 0.350365 0.168543 -0.486515 -0.470656 -0.463891 -0.395261 -0.234626 -0.230585 -0.236200 -0.270074 0.311866 -0.501347 -0.785201 0.300865 0.292802 0.299879 0.297412 0.256668 0.250541 0.245529 0.285914 0.228571 0.228663 0.230767 0.233706 0.240433 0.230666 0.242169 0.259999 0.245618 0.248107</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-10.02976 -9.96840 -9.95244 -9.92684 -9.92255 -9.92093 -9.92043 -9.91712 -9.91266 -9.91188 -9.90992 -9.90985 -9.90832 -9.90775 -9.90728 -9.90724 -9.90712 -9.90654 -9.90531 -1.01054 -1.00550 -0.93201 -0.93031 -0.82260 -0.77944 -0.75458 -0.72100 -0.69710 -0.68378 -0.67977 -0.67503 -0.65411 -0.64640 -0.59410 -0.57914 -0.55548 -0.54766 -0.52501 -0.51788 -0.51063 -0.48897 -0.47379 -0.45639 -0.44506 -0.44082 -0.43281 -0.42204 -0.41582 -0.41243 -0.41070 -0.40854 -0.40040 -0.39859 -0.38357 -0.37998 -0.37601 -0.36988 -0.36510 -0.36058 -0.35922 -0.35289 -0.33782 -0.33286 -0.32857 -0.32085 -0.31603 -0.30775 -0.30685 -0.30155 -0.29379 -0.29178 -0.28879 -0.26067 -0.25805 -0.23403 -0.22939 -0.22856 -0.22499 -0.22242 -0.20996</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.05754 -0.05246 -0.04789 -0.04286 -0.03313 -0.02674 0.03786 0.05384 0.08149 0.08588 0.08862 0.09458 0.10152 0.10468 0.11324 0.12196 0.12284 0.12759 0.12977 0.13223 0.13369 0.14136 0.14524 0.14855 0.15290 0.15800 0.16210 0.16784 0.16995 0.17281 0.17620 0.18363 0.19249 0.19346 0.19837 0.20037 0.20703 0.21858 0.22216 0.22615 0.22937 0.23157 0.24208 0.24760 0.25601 0.25789 0.26336 0.26779 0.26914 0.27212 0.28037 0.28868 0.29615 0.29653 0.30210 0.30778 0.31442 0.31937 0.32347 0.33228 0.33666 0.34411 0.35141 0.35840 0.36080 0.36623 0.37339 0.37664 0.38423 0.38745 0.39134 0.39657 0.40182 0.40544 0.40714 0.41931 0.42669 0.42993 0.43562 0.44307 0.45668 0.46021 0.46583 0.47118 0.47957 0.48781 0.49246 0.50030 0.50873 0.51994 0.53188 0.53605 0.54320 0.55577 0.56407 0.57117 0.57848 0.59250 0.59450 0.61583 0.61965 0.62300 0.62818 0.63167 0.64621 0.65981 0.67204 0.69361 0.70011 0.71425 0.72930 0.72960 0.74644 0.76410 0.77556 0.79263 0.81013 0.82078 0.83684 0.84115 0.84714 0.85304 0.86111 0.87641 0.87853 0.90929 0.92348 0.93588 0.94270 0.94383 0.96512 0.97485 0.98526 0.99640 1.00298 1.03723 1.04303 1.04463 1.05036 1.06762 1.07370 1.08295 1.09033 1.10491 1.11670 1.12551 1.13978 1.16373 1.18270 1.20460 1.21927 1.23154 1.23917 1.26622 1.29510 1.32444 1.35857 1.36482 1.39706 1.45602 1.47951 1.49655 1.54846 1.66059 1.66877 1.73323 1.78539 22.28826 22.37123 22.40424 22.46221 22.50298 22.52688 22.56817 22.58198 22.58653 22.60691 22.63019 22.64913 22.67719 22.69256 22.70017 22.70805 22.71573 22.72828 22.79275 22.81193 41.50346 41.52337 41.53041 41.55378</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        y3="3.55244839"
                        z3="-3.31167776"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.06961751"
                        y3="4.88700758"
                        z3="-1.64558857"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.95078988"
                        y3="0.18651976"
                        z3="1.45884755"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.8410771"
                        y3="-1.55495326"
                        z3="-0.35336988"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.71076007"
                        y3="1.54183294"
                        z3="1.76099858"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.37553838"
                        y3="-0.11358912"
                        z3="1.4139475"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.59753145"
                        y3="0.25816337"
                        z3="3.01398257"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.34848478"
                        y3="-4.80255961"
                        z3="0.10588866"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.41435345"
                        y3="-5.74065526"
                        z3="-1.12659033"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.36715802"
                        y3="-5.18450297"
                        z3="0.3895448"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2115999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H18O4/c1-11(21)24-19-15-10-6-5-9-14(15)16-12-7-3-4-8-13(12)17(19)18(16)20(22)23-2/h3-10,16-19H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,18,20,21,15,14,16,17,22,10,9,11,12,7,5,6,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.1,22.1/rA:42OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s7s9;s7;s8s11;s2s3s6;s9;s10;s11;s12;s14;s15s18;s16;s17s20;s1s4;s2;s22;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275813</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H18O4)]</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="0.2143"
                        y3="-2.54491"
                        z3="-0.24485"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.3203"
                        y3="-0.0134"
                        z3="1.32682"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.18047"
                        y3="1.43998"
                        z3="2.73865"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.57521"
                        y3="-3.54558"
                        z3="-2.20557"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.02489"
                        y3="-0.25543"
                        z3="-0.35041"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.90876"
                        y3="-0.00955"
                        z3="1.18949"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.27968"
                        y3="1.0000"
                        z3="1.22906"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1549"
                        y3="-1.16683"
                        z3="-0.76728"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.82554"
                        y3="1.15997"
                        z3="-0.89668"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.08421"
                        y3="1.91808"
                        z3="0.04748"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.55867"
                        y3="0.24577"
                        z3="0.85421"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.49364"
                        y3="-0.75873"
                        z3="-0.15633"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.15937"
                        y3="0.57533"
                        z3="1.83338"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2370"
                        y3="1.7286"
                        z3="-2.11335"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.25406"
                        y3="3.25608"
                        z3="-0.20834"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.80722"
                        y3="0.57415"
                        z3="1.42701"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.68247"
                        y3="-1.39405"
                        z3="-0.5872"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.90676"
                        y3="3.0843"
                        z3="-2.37432"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.1714"
                        y3="3.83979"
                        z3="-1.43041"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.98882"
                        y3="-0.07552"
                        z3="1.00427"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.92688"
                        y3="-1.05791"
                        z3="-0.01107"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.04771"
                        y3="-3.64129"
                        z3="-1.07295"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.59171"
                        y3="0.45857"
                        z3="1.92945"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.3721"
                        y3="-4.9251"
                        z3="-0.38998"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.97526"
                        y3="-0.72283"
                        z3="-0.64923"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.67533"
                        y3="-0.95301"
                        z3="1.71975"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.37336"
                        y3="1.52513"
                        z3="2.19223"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.23421"
                        y3="-1.25534"
                        z3="-1.86614"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.81172"
                        y3="1.14819"
                        z3="-2.84426"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.82672"
                        y3="3.84424"
                        z3="0.51727"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.85332"
                        y3="1.34462"
                        z3="2.20598"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.62764"
                        y3="-2.15147"
                        z3="-1.37768"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.22759"
                        y3="3.55245"
                        z3="-3.31168"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.06962"
                        y3="4.88701"
                        z3="-1.64559"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.95079"
                        y3="0.18652"
                        z3="1.45885"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.84108"
                        y3="-1.55495"
                        z3="-0.35337"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.71076"
                        y3="1.54183"
                        z3="1.7610"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.37554"
                        y3="-0.11359"
                        z3="1.41395"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.59753"
                        y3="0.25816"
                        z3="3.01398"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.34849"
                        y3="-4.80256"
                        z3="0.10589"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.41435"
                        y3="-5.74066"
                        z3="-1.12659"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.36716"
                        y3="-5.1845"
                        z3="0.38955"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <formula concise="C20H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2115999999998</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/C20H18O4/c1-11(21)24-19-15-10-6-5-9-14(15)16-12-7-3-4-8-13(12)17(19)18(16)20(22)23-2/h3-10,16-19H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,18,20,21,15,14,16,17,22,10,9,11,12,7,5,6,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.1,22.1/rA:42OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s7s9;s7;s8s11;s2s3s6;s9;s10;s11;s12;s14;s15s18;s16;s17s20;s1s4;s2;s22;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/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-22159.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=000275813-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275813</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000361 0.000074 0.124359 0.026640</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">-1.176795e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2050.3251720180</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="0.214298"
                                 y3="-2.544908"
                                 z3="-0.244848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.3203"
                                 y3="-0.013398"
                                 z3="1.326822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.180467"
                                 y3="1.43998"
                                 z3="2.738654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.575206"
                                 y3="-3.545578"
                                 z3="-2.205572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.024888"
                                 y3="-0.255429"
                                 z3="-0.350407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.908755"
                                 y3="-0.009547"
                                 z3="1.189489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.279684"
                                 y3="0.999996"
                                 z3="1.229064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.154902"
                                 y3="-1.166826"
                                 z3="-0.767283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.825537"
                                 y3="1.159975"
                                 z3="-0.896677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.08421"
                                 y3="1.918082"
                                 z3="0.047478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.558672"
                                 y3="0.245774"
                                 z3="0.854213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.493639"
                                 y3="-0.758726"
                                 z3="-0.156334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.159372"
                                 y3="0.575327"
                                 z3="1.833379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.236995"
                                 y3="1.728603"
                                 z3="-2.113349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.254056"
                                 y3="3.256083"
                                 z3="-0.208336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.807223"
                                 y3="0.574145"
                                 z3="1.427008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.682466"
                                 y3="-1.394052"
                                 z3="-0.587201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.906757"
                                 y3="3.084302"
                                 z3="-2.374316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.171395"
                                 y3="3.839794"
                                 z3="-1.430414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.988821"
                                 y3="-0.075518"
                                 z3="1.004269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.926884"
                                 y3="-1.057905"
                                 z3="-0.011073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.047711"
                                 y3="-3.64129"
                                 z3="-1.072947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.591705"
                                 y3="0.45857"
                                 z3="1.929448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.372103"
                                 y3="-4.925103"
                                 z3="-0.389978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.975262"
                                 y3="-0.722831"
                                 z3="-0.649225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.675327"
                                 y3="-0.953005"
                                 z3="1.719749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.373357"
                                 y3="1.525131"
                                 z3="2.192232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.234209"
                                 y3="-1.255341"
                                 z3="-1.866144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.811723"
                                 y3="1.148192"
                                 z3="-2.844255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.826716"
                                 y3="3.844241"
                                 z3="0.517271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.853324"
                                 y3="1.344618"
                                 z3="2.205977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.627643"
                                 y3="-2.151466"
                                 z3="-1.377677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.22759"
                                 y3="3.552448"
                                 z3="-3.311678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.069618"
                                 y3="4.887008"
                                 z3="-1.645589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.95079"
                                 y3="0.18652"
                                 z3="1.458848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.841077"
                                 y3="-1.554953"
                                 z3="-0.35337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.71076"
                                 y3="1.541833"
                                 z3="1.760999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.375538"
                                 y3="-0.113589"
                                 z3="1.413948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.597531"
                                 y3="0.258163"
                                 z3="3.013983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.348485"
                                 y3="-4.80256"
                                 z3="0.105889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.414353"
                                 y3="-5.740655"
                                 z3="-1.12659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.367158"
                                 y3="-5.184503"
                                 z3="0.389545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C20H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2115999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18O4/c1-11(21)24-19-15-10-6-5-9-14(15)16-12-7-3-4-8-13(12)17(19)18(16)20(22)23-2/h3-10,16-19H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,18,20,21,15,14,16,17,22,10,9,11,12,7,5,6,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.1,22.1/rA:42OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s7s9;s7;s8s11;s2s3s6;s9;s10;s11;s12;s14;s15s18;s16;s17s20;s1s4;s2;s22;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.304177 0.000000 5.352237 2.324822 0.000000 2.338610 6.334751 7.542870 0.000000 2.431031 2.853172 3.708379 4.102075 0.000000 2.994603 2.415455 2.473518 5.121728 1.563721 0.000000 3.870760 3.741177 2.919724 5.704937 2.402650 1.559850 0.000000 1.519328 4.218140 4.953885 2.811368 1.548010 2.509904 2.948913 0.000000 3.811122 3.541835 3.889713 5.081094 1.530203 2.393072 2.401225 2.528242 0.000000 4.474445 3.979901 3.444605 5.946650 2.401528 2.387429 1.539950 3.199636 1.419761 0.000000 3.484145 4.908655 4.354125 4.970296 2.894321 2.503157 1.531396 2.568123 3.096099 2.479213 0.000000 2.472919 5.092080 5.168590 3.579028 2.575646 2.853770 2.546786 1.527096 3.099693 3.113912 1.426343 0.000000 4.223530 1.396764 1.252035 6.385366 2.597331 1.523389 2.548438 3.892866 3.094210 3.049382 3.858915 4.368426 0.000000 4.774945 4.382865 4.951300 5.577595 2.662581 3.746685 3.742046 3.483214 1.404609 2.456418 4.338313 4.180081 4.213963 0.000000 5.819982 5.081559 4.232007 7.096103 3.739866 3.737698 2.675202 4.459190 2.456217 1.403607 3.448622 4.202138 4.144839 2.861032 0.000000 4.653298 6.156442 5.229449 5.928714 4.304936 3.769032 2.570794 3.857551 4.351971 3.474141 1.412374 2.451330 4.983192 5.497509 4.047938 0.000000 3.135748 6.450030 6.537673 3.418879 3.885487 4.239145 3.847551 2.544139 4.350278 4.362057 2.455528 1.415131 5.760300 5.238538 5.259702 2.818936 0.000000 6.058229 5.396236 5.519836 6.795587 3.906913 4.719387 4.328547 4.667094 2.427560 2.811003 4.955702 5.044820 5.056550 1.419535 2.463425 5.877465 6.010986 0.000000 6.493984 5.689028 5.213119 7.463377 4.320384 4.714342 3.916727 5.060875 2.809663 2.425849 4.596698 5.053910 5.026046 2.461510 1.419578 5.263220 6.020687 1.415089 0.000000 5.032334 7.316498 6.585206 5.830709 5.196614 4.901521 3.868457 4.362142 5.321474 4.634595 2.455885 2.835437 6.237892 6.346932 5.149606 1.413133 2.444969 6.735427 6.210052 0.000000 4.406270 7.443295 7.148438 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H18O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.874003"
                                 y3="1.618878"
                                 z3="0.174978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.258664"
                                 y3="2.565419"
                                 z3="-0.567361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.924628"
                                 y3="0.947865"
                                 z3="-2.098637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.474592"
                                 y3="1.411859"
                                 z3="1.867418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.365794"
                                 y3="0.764581"
                                 z3="0.579207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.755193"
                                 y3="0.71087"
                                 z3="-0.934301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.807896"
                                 y3="-0.831449"
                                 z3="-1.161472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.133606"
                                 y3="0.39546"
                                 z3="0.688219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.235072"
                                 y3="-0.35632"
                                 z3="1.153189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.528897"
                                 y3="-1.285951"
                                 z3="0.121116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.624217"
                                 y3="-1.370928"
                                 z3="-1.105005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.534859"
                                 y3="-0.807253"
                                 z3="-0.162956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.087145"
                                 y3="1.370018"
                                 z3="-1.269179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.710443"
                                 y3="-0.556442"
                                 z3="2.459673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.30454"
                                 y3="-2.427194"
                                 z3="0.378125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.038071"
                                 y3="-2.45898"
                                 z3="-1.9048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.830031"
                                 y3="-1.360798"
                                 z3="-0.026163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.503718"
                                 y3="-1.703487"
                                 z3="2.724408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.799153"
                                 y3="-2.626945"
                                 z3="1.69367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.338388"
                                 y3="-2.996884"
                                 z3="-1.775272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.234777"
                                 y3="-2.450242"
                                 z3="-0.827903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.024098"
                                 y3="2.014866"
                                 z3="0.865575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.509306"
                                 y3="3.307163"
                                 z3="-0.864168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.632581"
                                 y3="3.236703"
                                 z3="0.211565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.537836"
                                 y3="1.748302"
                                 z3="1.041444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.020063"
                                 y3="1.199917"
                                 z3="-1.55526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.324025"
                                 y3="-1.11753"
                                 z3="-2.090989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.444312"
                                 y3="0.255011"
                                 z3="1.739578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.488471"
                                 y3="0.159739"
                                 z3="3.259189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.532804"
                                 y3="-3.147393"
                                 z3="-0.415338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.336585"
                                 y3="-2.887975"
                                 z3="-2.630353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.518147"
                                 y3="-0.934911"
                                 z3="0.713195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.895423"
                                 y3="-1.873892"
                                 z3="3.733502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.418177"
                                 y3="-3.503957"
                                 z3="1.914362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.64796"
                                 y3="-3.839302"
                                 z3="-2.403911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.239211"
                                 y3="-2.871866"
                                 z3="-0.712495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.385597"
                                 y3="2.686987"
                                 z3="-0.612169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.460211"
                                 y3="4.203957"
                                 z3="-0.231041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.550189"
                                 y3="3.57391"
                                 z3="-1.933555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.850755"
                                 y3="3.963215"
                                 z3="-0.062569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.363618"
                                 y3="3.696735"
                                 z3="0.892346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.148826"
                                 y3="2.936172"
                                 z3="-0.718287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C20H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2115999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18O4/c1-11(21)24-19-15-10-6-5-9-14(15)16-12-7-3-4-8-13(12)17(19)18(16)20(22)23-2/h3-10,16-19H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,18,20,21,15,14,16,17,22,10,9,11,12,7,5,6,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.1,22.1/rA:42OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s7s9;s7;s8s11;s2s3s6;s9;s10;s11;s12;s14;s15s18;s16;s17s20;s1s4;s2;s22;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2827960 0.2142902 0.1696630</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= 16290 NPrTT= 83994 LenC2= 14488 LenP2D= 46120.</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= 276 RedAO= T EigKep= 4.79D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42.</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">-1072.06893884681</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.95504307683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113895769979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.26999134362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314948266796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.37598364520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105992301579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.46302573606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087042090855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47211273353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009086997475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47248503796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000372304430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47280167583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316637864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47281937950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017703678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47290855734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089177836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47290788140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000675945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47290910552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001224120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47290921625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47290929746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47290930306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47290930314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47290930320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.47290930324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1072.47290930</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.067275200679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.602243934007e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.412170652007e+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=741510409.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250930 IEndB=      250930 NGot=   939524096 MDV=   208640516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640516 LenY=   208563899</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=  38226 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523396 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=741271933.</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= 38226 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.39D+02 5.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.34D+02 2.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.64D-01 4.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.20D-04 6.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 4.58D-08 1.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 5.46D-12 2.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.32D-15 2.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 614 with 129 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 216.33 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">232.642 -8.368 222.272 7.376 19.830 194.091</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">388.338 -30.015 391.641 -25.080 68.759 402.787</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">PT5498.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T01:16:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.81038 -18.80497 -18.76246 -18.76240 -10.03322 -10.02977 -9.96840 -9.95244 -9.92684 -9.92255 -9.92092 -9.92044 -9.91711 -9.91264 -9.91187 -9.90992 -9.90985 -9.90831 -9.90774 -9.90728 -9.90724 -9.90713 -9.90653 -9.90531 -1.01054 -1.00550 -0.93201 -0.93031 -0.82259 -0.77944 -0.75459 -0.72100 -0.69710 -0.68377 -0.67977 -0.67503 -0.65411 -0.64640 -0.59410 -0.57914 -0.55547 -0.54766 -0.52501 -0.51787 -0.51064 -0.48897 -0.47380 -0.45639 -0.44506 -0.44082 -0.43281 -0.42204 -0.41582 -0.41243 -0.41070 -0.40854 -0.40040 -0.39859 -0.38357 -0.37998 -0.37600 -0.36988 -0.36510 -0.36057 -0.35922 -0.35289 -0.33782 -0.33286 -0.32857 -0.32085 -0.31603 -0.30775 -0.30685 -0.30155 -0.29379 -0.29178 -0.28879 -0.26067 -0.25805 -0.23403 -0.22939 -0.22856 -0.22499 -0.22241 -0.20996</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.05753 -0.05246 -0.04789 -0.04286 -0.03313 -0.02673 0.03786 0.05384 0.08149 0.08588 0.08862 0.09458 0.10151 0.10468 0.11324 0.12197 0.12284 0.12759 0.12978 0.13223 0.13369 0.14135 0.14525 0.14855 0.15291 0.15801 0.16211 0.16784 0.16995 0.17282 0.17621 0.18363 0.19251 0.19346 0.19838 0.20036 0.20704 0.21861 0.22216 0.22616 0.22936 0.23158 0.24210 0.24762 0.25603 0.25790 0.26338 0.26778 0.26919 0.27213 0.28037 0.28872 0.29613 0.29654 0.30209 0.30779 0.31443 0.31937 0.32349 0.33228 0.33668 0.34413 0.35146 0.35839 0.36078 0.36627 0.37340 0.37666 0.38424 0.38749 0.39134 0.39657 0.40183 0.40549 0.40715 0.41928 0.42672 0.42994 0.43565 0.44304 0.45667 0.46022 0.46583 0.47115 0.47958 0.48781 0.49245 0.50031 0.50871 0.51994 0.53185 0.53601 0.54319 0.55580 0.56408 0.57117 0.57847 0.59252 0.59452 0.61582 0.61965 0.62301 0.62819 0.63167 0.64622 0.65979 0.67201 0.69361 0.70012 0.71429 0.72929 0.72961 0.74643 0.76409 0.77559 0.79266 0.81014 0.82075 0.83683 0.84113 0.84713 0.85304 0.86108 0.87641 0.87852 0.90928 0.92349 0.93590 0.94268 0.94383 0.96513 0.97483 0.98526 0.99639 1.00299 1.03721 1.04303 1.04464 1.05041 1.06763 1.07368 1.08296 1.09033 1.10492 1.11669 1.12551 1.13978 1.16372 1.18271 1.20461 1.21926 1.23153 1.23918 1.26622 1.29511 1.32442 1.35856 1.36483 1.39710 1.45604 1.47951 1.49656 1.54844 1.66057 1.66879 1.73323 1.78538 22.28826 22.37123 22.40424 22.46221 22.50297 22.52688 22.56817 22.58198 22.58652 22.60691 22.63019 22.64913 22.67719 22.69257 22.70017 22.70806 22.71573 22.72828 22.79275 22.81194 41.50346 41.52336 41.53041 41.55378</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O C C C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.265461 -0.266223 -0.230389 -0.255180 -0.426688 -0.263850 -0.558755 -0.269333 0.363916 0.352121 0.372540 0.347124 0.186228 -0.468136 -0.452830 -0.449120 -0.396811 -0.230563 -0.226695 -0.234100 -0.260509 0.310560 -0.498698 -0.760123 0.298324 0.297660 0.306053 0.297009 0.249888 0.244111 0.239049 0.273880 0.225720 0.225797 0.228031 0.230414 0.245869 0.232277 0.241498 0.248648 0.245471 0.251273</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O C C C C 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="24">-0.265461 -0.266223 -0.230389 -0.255180 -0.128364 0.033810 -0.252702 0.027676 0.363916 0.352121 0.372540 0.347124 0.186228 -0.218248 -0.208719 -0.210070 -0.122931 -0.004843 -0.000897 -0.006069 -0.030094 0.310560 0.220946 -0.014732</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">2.09320020e-01 5.19594652e-01 -1.74784638e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.32641807e+02 -8.36849863e+00 2.22271871e+02 7.37563927e+00 1.98300690e+01 1.94091236e+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">-10.1858 -4.5368 0.0009 0.0010 0.0010 7.1316 20.9729 34.0864 39.8906</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">20.9226 34.0387 39.8278 48.4451 56.9588 63.1498 71.0800 92.2875 105.9517 114.4461 142.1330 156.2245 199.1935 208.9730 232.6954 234.4702 275.8908 298.6109 314.0498 342.3108 357.5042 412.7140 433.3265 454.0609 481.8465 507.9023 524.6251 551.1514 559.0397 566.9028 603.7002 610.1033 619.5430 623.7263 647.1726 726.6855 731.3146 739.8852 748.6355 763.7919 770.2007 789.1077 820.3450 841.5763 862.0465 877.2054 892.0681 894.8733 900.0939 907.8828 947.5217 950.1336 963.9995 981.8942 987.6660 992.2217 994.6227 1017.4229 1019.2931 1030.2541 1041.9249 1048.0608 1081.5829 1106.1130 1113.6493 1142.3801 1148.4914 1160.4337 1168.0805 1169.9212 1175.2664 1186.9584 1194.3934 1198.2079 1210.1077 1222.2905 1235.0266 1251.8407 1263.9162 1288.0981 1297.5558 1305.3272 1336.5425 1342.7690 1381.0434 1383.0052 1396.4949 1421.7933 1443.9280 1448.3763 1452.0455 1452.9481 1454.8915 1463.2413 1465.9622 1482.4786 1586.6595 1600.6325 1612.5385 1618.9146 1634.0673 1641.0346 3005.8940 3006.2077 3022.9765 3036.3386 3073.2643 3086.7838 3098.1080 3108.8243 3120.7831 3122.8624 3130.5768 3131.1712 3141.5884 3143.1015 3143.5478 3150.0848 3161.5896 3162.2708</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.2892 6.0694 1.2295 7.1199 4.7874 3.9092 2.5204 1.1481 4.1163 3.9808 4.0344 4.1288 6.9505 5.3561 6.8838 5.5094 4.2054 5.3914 4.4959 4.9378 4.5733 3.3284 3.9010 4.0077 4.6399 4.1409 5.5009 4.1979 3.2425 4.7659 4.6521 5.4298 6.1553 4.9729 5.2924 4.9839 4.2414 3.9721 3.5468 1.4809 1.6121 3.3104 5.1736 3.5568 4.0548 1.6831 3.5181 2.0142 3.1204 4.7114 3.1514 1.5018 1.4355 4.4582 1.3211 1.8797 1.3296 2.3259 2.2593 2.4199 1.6573 1.6968 2.9636 2.0649 1.2680 1.7369 1.4765 1.9842 2.3902 1.2186 1.1042 2.1353 2.6509 1.4899 1.9803 1.4474 2.0703 1.8918 1.7463 1.3081 1.4552 1.5111 1.5838 1.5823 6.1969 1.2417 6.2809 1.1843 2.3964 2.4009 1.0504 1.0621 1.0518 1.0557 2.6968 2.5340 6.7649 6.8486 6.6473 7.1759 10.5068 9.3805 1.0293 1.0376 1.0826 1.0853 1.0877 1.0877 1.0955 1.1046 1.0864 1.0856 1.0895 1.0891 1.1018 1.0945 1.0946 1.1050 1.1003 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0014 0.0041 0.0011 0.0098 0.0092 0.0092 0.0075 0.0058 0.0272 0.0307 0.0480 0.0594 0.1625 0.1378 0.2196 0.1785 0.1886 0.2832 0.2613 0.3409 0.3444 0.3340 0.4316 0.4868 0.6347 0.6294 0.8920 0.7513 0.5971 0.9024 0.9989 1.1908 1.3920 1.1399 1.3060 1.5506 1.3365 1.2811 1.1712 0.5090 0.5634 1.2145 2.0513 1.4842 1.7753 0.7631 1.6495 0.9503 1.4895 2.2880 1.6670 0.7988 0.7860 2.5324 0.7593 1.0903 0.7750 1.4186 1.3830 1.5133 1.0600 1.0981 2.0426 1.4885 0.9266 1.3355 1.1475 1.5743 1.9215 0.9827 0.8986 1.7725 2.2281 1.2603 1.7085 1.2741 1.8605 1.7467 1.6436 1.2788 1.4435 1.5170 1.6669 1.6809 6.9636 1.3993 7.2168 1.4106 2.9438 2.9675 1.3049 1.3210 1.3117 1.3318 3.4146 3.2812 10.0341 10.3379 10.1839 11.0808 16.5295 14.8837 5.4796 5.5250 5.8289 5.8953 6.0529 6.1061 6.1952 6.2899 6.2342 6.2375 6.2911 6.2910 6.4069 6.3705 6.3730 6.4606 6.4800 6.4842</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">1.7652 0.1582 1.9842 1.0704 0.3838 0.3056 2.1024 0.2070 1.5363 0.3278 0.5650 3.7865 4.1816 3.2431 1.8467 5.2408 13.0526 5.6486 1.1966 5.8697 1.2534 1.3459 2.7713 7.3070 3.2818 11.9507 8.2751 2.4612 1.3165 15.4686 16.1948 8.7592 1.7062 14.6581 3.1750 4.0108 1.8844 6.3905 20.9309 43.5948 73.4119 4.5949 5.3588 4.7346 13.7826 2.3882 20.7644 0.8833 41.1730 88.3442 10.9037 0.4539 2.1391 44.0294 0.3642 80.6962 0.8310 4.2350 11.5815 3.9131 6.9854 5.3314 3.4860 22.3920 0.5628 70.5717 6.4306 1.0170 156.5926 29.9024 5.4978 31.0372 328.6940 76.8070 8.1055 24.4754 6.1639 2.1630 11.9647 7.1604 13.2083 5.9876 3.3329 10.7497 0.9226 55.4495 1.9597 18.7318 7.8033 7.1291 12.3405 25.2252 19.0975 11.4840 18.2034 18.3529 1.6937 0.4216 9.1348 1.4126 171.9786 149.7244 36.9591 2.7549 8.7373 8.9023 8.2174 6.0620 7.7864 23.1222 3.2131 1.2340 5.0856 3.8735 9.9828 0.8883 40.8817 14.5814 38.4148 29.0765</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 8 8 6 6 6 6 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 1 1</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
