<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179805</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.73178"
                        y3="-0.52521"
                        z3="0.15621"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.89825"
                        y3="-0.92984"
                        z3="0.20512"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.72872"
                        y3="3.50756"
                        z3="0.96825"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.87565"
                        y3="3.38815"
                        z3="1.05188"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.96284"
                        y3="0.17991"
                        z3="0.56665"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.93269"
                        y3="1.63599"
                        z3="0.13075"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.54492"
                        y3="0.12851"
                        z3="0.31432"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.47274"
                        y3="1.51971"
                        z3="0.58799"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.67905"
                        y3="2.34944"
                        z3="0.62304"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.07463"
                        y3="-0.59794"
                        z3="-0.09513"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.59002"
                        y3="-0.68633"
                        z3="0.17772"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.81818"
                        y3="2.06011"
                        z3="0.77213"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.85395"
                        y3="-0.07105"
                        z3="0.35259"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.98655"
                        y3="1.29318"
                        z3="0.65989"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4758"
                        y3="-2.1393"
                        z3="-0.13623"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.32938"
                        y3="-0.65879"
                        z3="0.52905"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.86867"
                        y3="-1.24206"
                        z3="-1.32198"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.3741"
                        y3="-1.35801"
                        z3="-0.08053"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.91623"
                        y3="-1.94535"
                        z3="-1.92371"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.16923"
                        y3="-2.00182"
                        z3="-1.30596"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.26594"
                        y3="-0.42059"
                        z3="0.39746"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.1112"
                        y3="-1.62549"
                        z3="0.16218"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.44979"
                        y3="-1.63405"
                        z3="0.24983"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.24069"
                        y3="-2.87879"
                        z3="0.00044"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.24256"
                        y3="-0.41294"
                        z3="0.59939"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.98293"
                        y3="0.08062"
                        z3="1.67763"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.83788"
                        y3="2.17062"
                        z3="0.48652"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.97011"
                        y3="1.72361"
                        z3="-0.9770"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.95406"
                        y3="1.74897"
                        z3="0.80522"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.49436"
                        y3="-2.54596"
                        z3="0.18596"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.56826"
                        y3="-2.31673"
                        z3="-1.21687"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.26713"
                        y3="-2.71872"
                        z3="0.36156"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.49428"
                        y3="-0.1635"
                        z3="1.48443"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.88476"
                        y3="-1.20044"
                        z3="-1.79353"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.34961"
                        y3="-1.40321"
                        z3="0.4012"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.75409"
                        y3="-2.44911"
                        z3="-2.87541"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.98511"
                        y3="-2.54748"
                        z3="-1.77684"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.4410"
                        y3="0.37956"
                        z3="-0.34442"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.34497"
                        y3="-0.03215"
                        z3="1.42896"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.80759"
                        y3="3.71639"
                        z3="1.15919"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.53905"
                        y3="-2.5216"
                        z3="-0.09369"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.94464"
                        y3="-2.74127"
                        z3="-0.83264"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.83038"
                        y3="-3.15791"
                        z3="0.88525"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.61051"
                        y3="-3.74257"
                        z3="-0.25091"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.07725"
                        y3="0.39382"
                        z3="-0.12842"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.9653"
                        y3="-0.02586"
                        z3="1.59003"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.32386"
                        y3="-0.60098"
                        z3="0.62397"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2222999999998</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/C21H22O4/c1-13(2)9-10-24-18-11-16(22)20-17(23)12-19(25-21(20)14(18)3)15-7-5-4-6-8-15/h4-9,11,19,22H,10,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,15,20,18,19,16,17,22,21,14,6,23,11,10,12,9,13,5,8,7,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:47OOO1OCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s7;s3s6s8;s5;s7;s4s8;s2s11;s12s13;s11;s10;s10;s16;s17;s18s19;s2;s21;s22;s23;s23;s5;s6;s6;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s4;s22;s24;s24;s24;s25;s25;s25;/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-18630.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=000179805.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179805</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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="49">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 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">5 7 13 21 9 12 40 6 10 26 9 27 28 8 11 9 12 16 17 13 15 14 14 29 30 31 32 18 33 19 34 20 35 20 36 37 22 38 39 23 41 24 25 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4769 1.3642 1.3601 1.472 1.2095 1.3584 0.9939 1.5202 1.5097 1.1156 1.5241 1.1099 1.1118 1.4197 1.4038 1.4645 1.4115 1.4027 1.4009 1.4166 1.4909 1.4021 1.4047 1.0793 1.1002 1.099 1.0999 1.3971 1.0887 1.3979 1.0919 1.3993 1.0889 1.3981 1.0889 1.0886 1.4905 1.1051 1.105 1.3415 1.0935 1.4957 1.4973 1.0993 1.0993 1.0984 1.099 1.0991 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">5 13 12 1 1 1 6 6 10 5 5 5 9 9 27 1 1 8 7 7 9 3 3 6 5 5 16 7 7 13 4 4 8 2 2 11 12 12 13 11 11 11 30 30 31 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 2 2 2 22 22 38 21 21 23 22 22 24 23 23 23 42 42 43 23 23 23 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">7 21 40 6 10 26 10 26 26 9 27 28 27 28 28 8 11 11 9 12 12 6 8 8 16 17 17 13 15 15 8 14 14 11 14 14 13 29 29 30 31 32 31 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 22 38 39 38 39 39 23 41 41 24 25 25 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">117.6589 118.7365 112.6308 111.1666 104.2436 104.4352 112.4838 111.7866 112.1742 111.8419 110.6896 111.1304 109.9879 108.2159 104.7122 122.423 114.4532 123.1231 121.1918 116.5393 122.2274 120.4391 125.6719 113.8644 119.0808 120.8332 120.083 117.2083 121.6168 121.1748 116.0942 121.0639 122.8367 113.4184 124.3662 122.213 118.0399 120.3454 121.6146 111.4765 110.9749 111.2834 107.6064 107.8892 107.4242 119.7647 120.4133 119.822 119.8767 119.5499 120.5685 120.1903 119.8445 119.9651 120.1139 119.826 120.0601 119.97 119.9785 120.0514 103.0976 108.0558 108.0604 112.924 113.0136 111.1488 124.105 113.7448 122.1502 121.47 122.5747 115.9554 111.1531 111.146 112.9078 107.3496 106.9991 106.994 111.3722 111.3506 112.7716 107.4811 106.7811 106.7746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">7 7 7 5 5 21 21 13 13 13 40 40 1 1 1 10 10 10 26 26 26 1 1 6 6 26 26 5 5 27 27 28 28 1 1 11 11 1 1 8 8 7 7 12 12 7 7 9 9 5 5 17 17 5 5 16 16 7 7 15 15 7 7 7 13 13 13 4 4 8 8 2 2 11 11 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 36 2 2 38 38 39 39 21 21 41 41 22 22 22 25 25 25 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">5 5 5 7 7 13 13 21 21 21 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">6 10 26 8 11 11 14 22 38 39 8 14 9 27 28 9 27 28 9 27 28 16 17 16 17 16 17 3 8 3 8 3 8 9 12 9 12 13 15 13 15 3 6 3 6 4 14 4 14 18 33 18 33 19 34 19 34 2 14 2 14 30 31 32 30 31 32 13 29 13 29 12 29 12 29 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 23 41 23 41 23 41 24 25 24 25 42 43 44 42 43 44 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">42.3302 163.7555 -78.3768 -13.188 167.0957 -178.4143 1.0346 179.8329 -60.4 59.9611 -179.2226 -0.0306 -54.1693 -177.1953 66.8922 -170.6444 66.3297 -49.5828 62.1037 -60.9223 -176.8348 149.3824 -31.2428 -90.0707 89.3041 36.9748 -143.6504 -143.823 37.8841 -20.4 161.3072 93.4411 -84.8518 -4.3199 177.9739 175.3717 -2.3345 -178.9897 0.9251 1.2963 -178.789 172.6486 -9.1633 -9.7773 168.4109 -179.1155 1.7083 3.204 -175.9722 179.0508 -0.863 -0.3288 179.7574 -179.3405 1.4575 0.0281 -179.1739 179.9265 0.4642 0.0113 -179.451 -24.897 95.0329 -145.3959 155.0144 -85.0557 34.5155 -179.236 0.6269 -0.0997 179.7632 179.5554 -0.3056 -1.0423 179.0967 0.3354 -179.7913 -179.7502 0.1231 0.2673 -179.7535 179.4611 -0.5597 -0.0414 179.869 -179.9145 -0.0041 -0.2613 179.8284 179.7595 -0.1508 -179.1199 0.9033 64.5268 -115.45 -62.7191 117.3042 -179.9644 0.0253 0.0105 -179.9999 120.2131 -120.2825 -0.0405 -59.7772 59.7272 179.9692 -59.8422 60.1127 -179.8766 120.148 -119.8971 0.1136</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">256</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 96732 LenC2= 14870 LenP2D= 45604.</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= 294 RedAO= T EigKep= 1.98D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 70 out of a maximum of 256</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="135">0.00024 0.00088 0.00112 0.00142 0.00188 0.00232 0.00543 0.00638 0.00945 0.01435 0.01460 0.01493 0.01559 0.01644 0.01682 0.01790 0.01901 0.01973 0.01980 0.02015 0.02084 0.02101 0.02105 0.02112 0.02116 0.02133 0.02162 0.02227 0.02313 0.02752 0.02948 0.03103 0.03986 0.04774 0.05047 0.05637 0.06502 0.06873 0.06975 0.07102 0.07183 0.07248 0.07310 0.07460 0.08205 0.08584 0.10043 0.11264 0.13687 0.14011 0.14901 0.14992 0.15800 0.15826 0.15849 0.15908 0.15957 0.15990 0.15998 0.16013 0.16019 0.16028 0.16112 0.16134 0.16306 0.16417 0.16574 0.18838 0.19519 0.21607 0.21976 0.22021 0.22528 0.23102 0.23156 0.23700 0.23908 0.24095 0.24545 0.24685 0.25110 0.25154 0.26108 0.27746 0.28262 0.28988 0.30071 0.30778 0.31296 0.32047 0.32187 0.32509 0.32612 0.32876 0.32944 0.33102 0.33420 0.33547 0.33606 0.33724 0.33776 0.33785 0.33856 0.33882 0.33971 0.34201 0.34254 0.34568 0.34773 0.34935 0.34948 0.34969 0.35056 0.35495 0.35711 0.36474 0.39683 0.39910 0.41555 0.41687 0.42878 0.43091 0.44271 0.45111 0.45450 0.45817 0.45910 0.46329 0.47362 0.48203 0.49038 0.50682 0.54951 0.59439 0.71303</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.76184066D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00050663 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000001</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 R46 R47 R48 R49 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 A81 A82 A83 A84 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</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">0.000015 0.000003 0.003165 0.000507</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.213984e-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="49">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 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">5 7 13 21 9 12 40 6 10 26 9 27 28 8 11 9 12 16 17 13 15 14 14 29 30 31 32 18 33 19 34 20 35 20 36 37 22 38 39 23 41 24 25 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4917 1.4032 1.3977 1.4928 1.2658 1.3966 0.9919 1.537 1.5157 1.1106 1.5376 1.1031 1.1084 1.4423 1.4132 1.4827 1.4292 1.4162 1.4171 1.4224 1.5135 1.4108 1.4165 1.095 1.1004 1.1069 1.1033 1.413 1.0974 1.412 1.0949 1.4139 1.0957 1.4149 1.0959 1.0958 1.5004 1.1102 1.1062 1.3647 1.0984 1.5194 1.5183 1.1079 1.1078 1.1031 1.108 1.1019 1.1071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">5 13 12 1 1 1 6 6 10 5 5 5 9 9 27 1 1 8 7 7 9 3 3 6 5 5 16 7 7 13 4 4 8 2 2 11 12 12 13 11 11 11 30 30 31 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 2 2 2 22 22 38 21 21 23 22 22 24 23 23 23 42 42 43 23 23 23 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">7 21 40 6 10 26 10 26 26 9 27 28 27 28 28 8 11 11 9 12 12 6 8 8 16 17 17 13 15 15 8 14 14 11 14 14 13 29 29 30 31 32 31 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 22 38 39 38 39 39 23 41 41 24 25 25 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">116.1699 118.0686 110.035 108.5296 107.5251 107.2611 113.6808 109.3714 110.2467 111.3782 110.9971 109.0547 108.5424 109.1636 107.6148 121.6161 114.6504 123.7294 120.1627 116.3002 123.3698 119.7061 125.42 114.8434 119.7296 120.9202 119.2968 116.9637 122.2245 120.807 118.3307 120.0736 121.59 114.808 123.4404 121.7423 119.6329 119.2738 121.093 110.4631 111.1247 110.6666 108.0522 109.7589 106.6689 120.4837 119.755 119.7613 120.2322 119.244 120.5071 120.0445 119.8728 120.0807 120.2942 119.7899 119.9159 119.644 120.1564 120.1984 107.4333 107.8606 109.1148 110.7269 112.7875 108.7858 126.9345 114.4714 118.5939 120.3548 125.1165 114.5284 111.0104 110.6195 112.0193 106.5818 108.2155 108.1886 110.6195 113.6957 110.0177 107.9141 106.5447 107.7543</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">7 7 7 5 5 21 21 13 13 13 40 40 1 1 1 10 10 10 26 26 26 1 1 6 6 26 26 5 5 27 27 28 28 1 1 11 11 1 1 8 8 7 7 12 12 7 7 9 9 5 5 17 17 5 5 16 16 7 7 15 15 7 7 7 13 13 13 4 4 8 8 2 2 11 11 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 36 2 2 38 38 39 39 21 21 41 41 22 22 22 25 25 25 22 22 22 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">5 5 5 7 7 13 13 21 21 21 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">6 10 26 8 11 11 14 22 38 39 8 14 9 27 28 9 27 28 9 27 28 16 17 16 17 16 17 3 8 3 8 3 8 9 12 9 12 13 15 13 15 3 6 3 6 4 14 4 14 18 33 18 33 19 34 19 34 2 14 2 14 30 31 32 30 31 32 13 29 13 29 12 29 12 29 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 23 41 23 41 23 41 24 25 24 25 42 43 44 42 43 44 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">51.3069 174.678 -66.7578 -19.4797 161.223 -179.4915 -0.5859 -176.1202 -56.7189 61.2995 -177.2104 1.9282 -58.8416 -179.9084 61.7001 -178.4312 60.502 -57.8895 57.8747 -63.192 178.4164 143.9982 -38.6774 -95.8431 81.4814 27.3738 -155.3018 -146.1213 35.7786 -23.6303 158.2697 93.401 -84.6991 -5.9841 178.5597 173.248 -2.2083 -179.8937 -0.6808 0.8259 -179.9612 178.6835 -3.3416 -6.1948 171.7801 -178.9259 1.9492 5.7785 -173.3464 176.7125 -3.4088 -0.6556 179.2231 -177.1791 4.3002 0.1568 -178.3639 179.8221 0.896 0.5973 -178.3288 -15.9778 103.9398 -137.7405 163.2055 -76.8769 41.4428 -179.4958 0.7211 -0.3859 179.8311 -179.9518 -0.1728 -1.12 178.659 0.5718 -179.9409 -179.3069 0.1804 0.4266 -179.5014 178.9284 -0.9996 0.0151 179.6285 -179.4711 0.1422 -0.5126 179.8742 179.4153 -0.1979 -117.9567 62.1975 124.4922 -55.3536 2.322 -177.5238 -178.6724 1.1057 1.1678 -179.0542 122.2527 -119.6386 1.1532 -57.5477 60.561 -178.6473 -115.0287 6.5747 127.5263 64.7608 -173.6358</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.731779"
                                 y3="-0.525205"
                                 z3="0.156209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.898251"
                                 y3="-0.929838"
                                 z3="0.205116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.728723"
                                 y3="3.507556"
                                 z3="0.968254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.87565"
                                 y3="3.388147"
                                 z3="1.051881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.962835"
                                 y3="0.179914"
                                 z3="0.566645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.932689"
                                 y3="1.635988"
                                 z3="0.130752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.544924"
                                 y3="0.128514"
                                 z3="0.31432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.472736"
                                 y3="1.519712"
                                 z3="0.587989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.679045"
                                 y3="2.349435"
                                 z3="0.623042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.074626"
                                 y3="-0.597941"
                                 z3="-0.095134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.59002"
                                 y3="-0.686325"
                                 z3="0.177716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.81818"
                                 y3="2.06011"
                                 z3="0.772126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.853951"
                                 y3="-0.071045"
                                 z3="0.352586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.98655"
                                 y3="1.293181"
                                 z3="0.659885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.475801"
                                 y3="-2.1393"
                                 z3="-0.136234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.329378"
                                 y3="-0.658786"
                                 z3="0.529045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.868669"
                                 y3="-1.24206"
                                 z3="-1.321979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.374096"
                                 y3="-1.358005"
                                 z3="-0.080532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.916231"
                                 y3="-1.945349"
                                 z3="-1.923712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.169229"
                                 y3="-2.001823"
                                 z3="-1.305957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.265941"
                                 y3="-0.42059"
                                 z3="0.397457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.111198"
                                 y3="-1.625494"
                                 z3="0.162183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.44979"
                                 y3="-1.634045"
                                 z3="0.249828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.240686"
                                 y3="-2.878792"
                                 z3="0.00044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.242564"
                                 y3="-0.412944"
                                 z3="0.599386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.982934"
                                 y3="0.080623"
                                 z3="1.677634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.837878"
                                 y3="2.170621"
                                 z3="0.486518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.970105"
                                 y3="1.72361"
                                 z3="-0.976996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.954057"
                                 y3="1.748965"
                                 z3="0.805216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.494356"
                                 y3="-2.54596"
                                 z3="0.185964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.56826"
                                 y3="-2.316734"
                                 z3="-1.216872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.267131"
                                 y3="-2.718718"
                                 z3="0.361556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.494277"
                                 y3="-0.163504"
                                 z3="1.484433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.884755"
                                 y3="-1.200441"
                                 z3="-1.793531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.349612"
                                 y3="-1.40321"
                                 z3="0.401202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.754087"
                                 y3="-2.449107"
                                 z3="-2.875411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.985111"
                                 y3="-2.547476"
                                 z3="-1.776843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.440999"
                                 y3="0.379561"
                                 z3="-0.344421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.34497"
                                 y3="-0.032145"
                                 z3="1.428958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.807587"
                                 y3="3.716385"
                                 z3="1.159193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.539049"
                                 y3="-2.521604"
                                 z3="-0.093694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.94464"
                                 y3="-2.741274"
                                 z3="-0.83264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.830384"
                                 y3="-3.157911"
                                 z3="0.885247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.610509"
                                 y3="-3.742574"
                                 z3="-0.250909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.077251"
                                 y3="0.393822"
                                 z3="-0.128416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.965298"
                                 y3="-0.025858"
                                 z3="1.590034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.323862"
                                 y3="-0.600982"
                                 z3="0.623967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2222999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O4/c1-13(2)9-10-24-18-11-16(22)20-17(23)12-19(25-21(20)14(18)3)15-7-5-4-6-8-15/h4-9,11,19,22H,10,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,15,20,18,19,16,17,22,21,14,6,23,11,10,12,9,13,5,8,7,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:47OOO1OCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s7;s3s6s8;s5;s7;s4s8;s2s11;s12s13;s11;s10;s10;s16;s17;s18s19;s2;s21;s22;s23;s23;s5;s6;s6;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s4;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.647935 0.000000 4.113707 6.456139 0.000000 4.786986 4.842822 2.608450 0.000000 1.476871 5.976168 3.571768 5.026150 0.000000 2.472567 6.370938 2.377753 4.292084 1.520218 0.000000 1.364175 3.603816 3.639634 3.631423 2.431585 2.829770 0.000000 2.439940 4.184548 2.381938 2.350402 2.827739 2.504786 1.419696 0.000000 2.912777 5.646232 1.209497 2.790930 2.521531 1.524132 2.512773 1.464531 0.000000 2.357413 6.987225 4.846562 6.458310 1.509665 2.519024 3.626870 4.233760 3.865438 0.000000 2.327482 2.321202 4.856970 4.176969 3.677555 4.219576 1.403824 2.482816 3.816125 4.673455 0.000000 3.683137 3.686188 2.936032 1.358399 4.227698 3.828872 2.408049 1.411524 2.518346 5.635328 2.819270 0.000000 3.619708 1.360087 5.101077 3.662253 4.828067 5.086757 2.407465 2.828320 4.291146 5.968760 1.416570 2.406378 0.000000 4.169675 2.445368 4.336104 2.403465 5.073901 4.959477 2.807886 2.470743 3.814920 6.394079 2.470066 1.402094 1.404681 0.000000 2.750315 2.729026 6.161721 5.667819 4.206781 5.093318 2.527421 3.848713 5.036725 4.804567 1.490888 4.310149 2.532967 3.833809 0.000000 3.619333 8.238463 5.524131 7.426533 2.511047 3.341967 4.853550 5.323185 4.731084 1.402749 5.929879 6.726363 7.209493 7.572985 6.027821 0.000000 2.695407 6.944113 5.690640 7.041491 2.531688 3.357029 3.950092 4.775743 4.634263 1.400877 4.736859 6.103782 6.076498 6.681229 4.591890 2.429026 0.000000 4.722363 9.286622 6.808313 8.738829 3.797464 4.566390 6.028673 6.599563 6.023590 2.421874 7.001197 8.008706 8.339341 8.802125 6.894535 1.397114 2.798535 0.000000 4.060002 8.162677 6.946787 8.417020 3.812398 4.580528 5.330855 6.169274 5.950672 2.422293 6.026603 7.496313 7.384437 8.050555 5.683899 2.800348 1.397886 2.422324 0.000000 4.899928 9.254820 7.432589 9.178317 4.306690 5.076711 6.228679 6.959761 6.543412 2.797202 7.044095 8.345155 8.417249 9.013230 6.748598 2.424114 2.422823 1.399335 1.398147 0.000000 6.003481 1.472041 7.189724 5.140897 7.255648 7.491390 4.842814 5.124074 6.562529 8.356983 3.692059 4.263954 2.437599 2.863827 4.195706 9.599177 8.354828 10.691941 9.592966 10.690869 0.000000 6.930873 2.320111 8.589672 6.623294 8.283302 8.679998 5.923800 6.422924 7.881615 9.246699 4.617719 5.690844 3.614170 4.304625 4.673324 10.491651 9.109762 11.490972 10.247078 11.381788 1.490506 0.000000 8.256898 3.620958 9.687119 7.545644 9.591055 9.936710 7.213654 7.614585 9.060097 10.580919 5.936352 6.755339 4.855437 5.353252 6.007734 11.822770 10.444847 12.831110 11.576166 12.719881 2.502691 1.341485 0.000000 9.277325 4.764143 11.053163 8.994095 10.667151 11.130938 8.352133 8.898816 10.357779 11.543297 7.004977 8.138602 6.084765 6.741378 6.806555 12.775538 11.306876 13.699695 12.343594 13.501910 3.879367 2.476214 1.495696 0.000000 8.985980 4.392685 9.797468 7.429040 10.222657 10.390068 7.811492 7.953687 9.339508 11.339990 6.671498 6.886112 5.405086 5.526319 7.022145 12.574542 11.306572 13.666340 12.512018 13.639320 2.983474 2.490812 1.497254 2.537547 0.000000 2.060862 6.146355 3.717544 5.120542 1.115598 2.194203 2.793709 3.091828 2.821312 2.189737 3.950185 4.380272 5.017391 5.215542 4.492329 2.715103 3.395835 4.081762 4.562005 4.836411 7.378093 8.409661 9.693039 10.774670 10.294029 0.000000 3.436893 7.420746 2.543226 4.900954 2.176014 1.109851 3.878582 3.429017 2.170524 2.838891 5.278615 4.666118 6.118817 5.892700 6.129524 3.198738 3.862383 4.382368 4.890119 5.104650 8.508477 9.726338 10.971218 12.184721 11.378213 2.552994 0.000000 2.806203 6.547960 2.916760 4.655841 2.183089 1.111838 3.177000 2.954252 2.149096 2.717949 4.451476 4.186139 5.316022 5.237660 5.244351 3.675614 3.117953 4.678371 4.259688 4.921530 7.671185 8.821660 10.075384 11.242675 10.552178 3.121960 1.759182 0.000000 5.248821 2.745764 5.004763 2.658484 6.126047 5.926335 3.887121 3.441316 4.675402 7.464649 3.451531 2.158675 2.174292 1.079319 4.706027 8.630691 7.747308 9.871791 9.112433 10.087607 2.567932 4.056319 4.896260 6.359166 4.807027 6.228350 6.812470 6.186487 0.000000 2.369716 3.757925 6.227415 6.151451 3.697120 4.841199 2.678030 4.085558 5.055632 4.085600 2.152715 4.825165 3.415774 4.595487 1.100177 5.201593 3.919188 6.004465 4.936035 5.892885 5.217505 5.680674 7.004058 7.744422 8.036206 3.913699 5.789267 5.070605 5.542689 0.000000 3.222593 3.061762 6.631234 6.147145 4.677907 5.449472 3.092404 4.365720 5.496253 5.076311 2.145596 4.814077 3.026437 4.308741 1.099004 6.370177 4.566433 7.099770 5.542309 6.745433 4.458056 4.797696 6.099973 6.805808 7.174228 5.170732 6.515516 5.376053 5.129403 1.774724 0.000000 3.721173 2.425926 6.936116 6.158215 5.131933 6.054356 3.375278 4.587232 5.868092 5.765469 2.150092 4.817398 2.711939 4.086796 1.099874 6.912691 5.602790 7.774016 6.637358 7.654671 3.778299 4.001467 5.296126 5.986601 6.409287 5.256560 7.069821 6.283325 4.796118 1.778627 1.772413 0.000000 4.006420 8.523992 5.284176 7.305977 2.714492 3.410624 5.094167 5.371471 4.648962 2.167758 6.244960 6.730450 7.435461 7.665806 6.494010 1.088697 3.417870 2.156393 3.889031 3.408996 9.823923 10.787115 12.097416 13.105507 12.769990 2.530567 3.031111 3.998909 8.688683 5.688702 6.977665 7.314821 0.000000 2.363638 6.124620 5.579346 6.579677 2.735308 3.427899 3.418182 4.346114 4.460401 2.159479 4.027926 5.561072 5.323222 5.997250 3.862826 3.415250 1.091870 3.890333 2.167655 3.415803 7.519378 8.242618 9.565409 10.419201 10.435938 3.701317 4.179848 3.037118 7.038765 3.382725 3.674501 4.918102 4.316236 0.000000 5.691306 10.260664 7.485423 9.541248 4.666633 5.368340 6.975493 7.474609 6.803447 3.408862 7.975063 8.879470 9.299602 9.721181 7.878309 2.156816 3.887452 1.088918 3.408883 2.160100 11.657042 12.465084 13.802163 14.670199 14.627081 4.785281 5.011170 5.554864 10.782626 6.953182 8.132981 8.716673 2.480429 4.979249 0.000000 4.693236 8.387854 7.707686 9.010610 4.687012 5.389110 5.876697 6.787977 6.687381 3.408581 6.402223 8.042868 7.729250 8.481699 5.911920 3.889284 2.157331 3.409733 1.088942 2.160064 9.807520 10.355152 11.660116 12.342193 12.654636 5.501521 5.786527 4.919160 9.517684 5.246590 5.576348 6.841470 4.977962 2.494801 4.308926 0.000000 5.951787 10.209102 8.475175 10.248164 5.395303 6.128818 7.280789 8.034020 7.608779 3.885840 8.041567 9.413737 9.423173 10.058777 7.650060 3.409651 3.409285 2.160012 2.159720 1.088639 11.654930 12.285380 13.617574 14.340216 14.581818 5.904044 6.106416 5.916266 11.131644 6.781041 7.577613 8.526522 4.306022 4.315982 2.487184 2.488774 0.000000 6.258787 2.096804 7.040805 4.869596 7.462349 7.495043 5.035513 5.129729 6.501640 8.575169 4.029737 4.146775 2.716925 2.804934 4.702212 9.864146 8.522667 10.956964 9.770216 10.916615 1.105111 2.173950 2.905681 4.309761 3.060654 7.700185 8.511061 7.558511 2.325495 5.761745 4.798884 4.491233 10.116785 7.633020 11.947918 9.947707 11.881724 0.000000 6.228152 2.096816 7.044961 4.886386 7.361560 7.578412 5.017897 5.130865 6.527647 8.575114 4.011634 4.152976 2.713902 2.812491 4.675510 9.736300 8.746166 10.905725 10.033473 11.041185 1.105047 2.174991 2.895980 4.304560 3.037968 7.332989 8.526393 7.898203 2.344365 5.593154 5.146193 4.222572 9.840280 8.001142 11.819448 10.351915 12.040548 1.823073 0.000000 5.614639 4.866950 3.547613 0.993862 5.967802 5.277874 4.372749 3.217378 3.783201 7.401836 4.672218 1.967738 3.872646 2.480575 6.143357 8.394967 7.934877 9.707023 9.315002 10.119509 4.872197 6.359524 7.141715 8.623087 6.848629 6.036277 5.891787 5.600071 2.304438 6.742632 6.601526 6.506832 8.275055 7.410252 10.518512 9.866453 11.187842 4.508892 4.534596 0.000000 6.585692 2.305477 8.761476 7.046843 8.000782 8.553527 5.747728 6.474173 7.931294 8.825864 4.363112 5.965452 3.662534 4.651421 4.081415 10.061995 8.592767 10.975011 9.647972 10.789206 2.174874 1.093545 2.134643 2.726772 3.497971 8.154104 9.619071 8.671186 4.643059 5.041227 4.131666 3.309313 10.426828 7.729669 11.951401 9.700803 11.646455 2.913629 2.924644 6.924097 0.000000 9.976065 5.461161 11.656116 9.544205 11.378240 11.764558 9.034594 9.540776 10.984063 12.231130 7.702861 8.741567 6.755100 7.348693 7.525351 13.505203 11.918111 14.405044 12.931587 14.141150 4.520126 3.203597 2.152271 1.099311 2.822185 11.561853 12.833340 11.793544 6.910191 8.502491 7.398571 6.783490 13.878696 10.980586 15.402173 12.865300 14.960834 4.717358 5.041015 9.128646 3.491754 0.000000 9.944727 5.454615 11.653835 9.552328 11.302042 11.806544 9.015117 9.534690 10.992218 12.216540 7.683242 8.741370 6.747609 7.349381 7.494724 13.399696 12.058614 14.350597 13.108652 14.217140 4.520633 3.203919 2.152200 1.099334 2.821718 11.315645 12.833572 11.997823 6.918266 8.376442 7.606900 6.598745 13.670117 11.217029 15.288739 13.153473 15.065133 5.051111 4.713188 9.143581 3.492291 1.771377 0.000000 8.950474 4.679776 11.117263 9.243000 10.378016 10.961169 8.155061 8.863846 10.324392 11.139349 6.765402 8.262495 6.038971 6.897055 6.341788 12.356334 10.826492 13.202847 11.785331 12.940829 4.117397 2.626900 2.173123 1.098371 3.494128 10.505725 12.028236 11.054164 6.681470 7.218161 6.282904 5.474950 12.741546 9.949983 14.169787 11.735208 13.733085 4.659132 4.660676 8.982901 2.409654 1.766612 1.766572 0.000000 8.861413 4.396289 9.404425 6.987055 10.066389 10.090047 7.639631 7.667018 9.003434 11.195940 6.583662 6.539378 5.265959 5.229293 7.070779 12.468548 11.131661 13.565026 12.350644 13.512770 2.973764 2.833275 2.156159 3.279225 1.099043 10.225812 11.075884 10.170437 4.439461 8.128369 7.134340 6.609499 12.686812 10.225255 14.547996 12.474325 14.460933 2.645125 3.173676 6.361346 3.865667 3.328231 3.769553 4.164448 0.000000 8.828610 4.390450 9.405191 7.002061 9.982860 10.142060 7.619364 7.662717 9.016749 11.182441 6.563157 6.542728 5.259200 5.233830 7.039901 12.356591 11.284228 13.509435 12.538006 13.594374 2.977345 2.834657 2.155961 3.277481 1.099134 9.949187 11.079300 10.409732 4.456006 7.998048 7.351798 6.421040 12.460783 10.481016 14.430075 12.773266 14.570804 3.206020 2.625282 6.386861 3.866571 3.768547 3.324884 4.162802 1.772494 0.000000 10.066800 5.451682 10.865224 8.460031 11.313824 11.487264 8.904123 9.048689 10.428955 12.419324 7.747176 7.964837 6.497248 6.614429 8.033454 13.653692 12.363474 14.734292 13.549836 14.687976 4.068239 3.403539 2.172405 2.598168 1.097801 11.376222 12.474317 11.641327 5.864291 9.040783 8.153641 7.372321 13.851814 11.482018 15.695572 13.663600 15.617855 4.120178 4.099167 7.835047 4.304490 2.616556 2.617188 3.683828 1.763450 1.763448 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4185951 0.0909750 0.0762766</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">95.9067 17.4694 -67.6981 66.3423 3.8418 11.5269 -16.2141 15.3605 -47.2836 2.4970</array>
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                  </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>
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                                 x3="-5.299278"
                                 y3="-2.052064"
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                                 x3="-3.835571"
                                 y3="2.119679"
                                 z3="0.297383">
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                                 y3="1.574084"
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                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2222999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O4/c1-13(2)9-10-24-18-11-16(22)20-17(23)12-19(25-21(20)14(18)3)15-7-5-4-6-8-15/h4-9,11,19,22H,10,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,15,20,18,19,16,17,22,21,14,6,23,11,10,12,9,13,5,8,7,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:47OOO1OCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s7;s3s6s8;s5;s7;s4s8;s2s11;s12s13;s11;s10;s10;s16;s17;s18s19;s2;s21;s22;s23;s23;s5;s6;s6;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s4;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.746133 0.000000 4.189704 6.587258 0.000000 4.906505 4.909373 2.728700 0.000000 1.491696 6.051153 3.646514 5.126140 0.000000 2.458642 6.465875 2.428104 4.432688 1.537037 0.000000 1.403249 3.662361 3.720393 3.717497 2.457770 2.858357 0.000000 2.484248 4.255834 2.444663 2.426360 2.852608 2.545302 1.442343 0.000000 2.927121 5.731727 1.265828 2.910144 2.539649 1.537632 2.535345 1.482733 0.000000 2.425727 7.153518 4.917236 6.612079 1.515697 2.555625 3.726849 4.319162 3.908256 0.000000 2.370719 2.375993 4.951675 4.259169 3.704505 4.257573 1.413167 2.518131 3.853607 4.784914 0.000000 3.746107 3.747552 3.009214 1.396563 4.263340 3.894152 2.439156 1.429155 2.563614 5.736750 2.862607 0.000000 3.668163 1.397712 5.198206 3.722190 4.855110 5.138184 2.417294 2.859904 4.337582 6.080230 1.422448 2.444028 0.000000 4.210594 2.478377 4.414828 2.432174 5.088868 5.007776 2.809061 2.478969 3.851829 6.486086 2.479940 1.410817 1.416546 0.000000 2.805554 2.784256 6.277949 5.772487 4.252778 5.143453 2.562981 3.908628 5.093096 4.936005 1.513531 4.375947 2.553303 3.864217 0.000000 3.671496 8.304051 5.609149 7.515886 2.536099 3.447497 4.900843 5.361331 4.781869 1.416171 5.965458 6.757111 7.231101 7.577133 6.083848 0.000000 2.837948 7.332291 5.751518 7.314898 2.552073 3.337521 4.182240 4.968356 4.695430 1.417146 5.033004 6.347161 6.386045 6.953668 4.924029 2.444986 0.000000 4.818086 9.446608 6.886876 8.876237 3.838788 4.662839 6.137325 6.686912 6.088368 2.456080 7.116869 8.098676 8.444371 8.880469 7.039117 1.412997 2.826525 0.000000 4.212978 8.599436 7.005225 8.706433 3.846856 4.583184 5.576607 6.374622 6.021283 2.453007 6.350494 7.758334 7.728605 8.351910 6.057600 2.821138 1.412036 2.445366 0.000000 5.038637 9.581417 7.503060 9.408724 4.353931 5.132591 6.423242 7.121810 6.619519 2.839320 7.285259 8.539703 8.665723 9.225409 7.031005 2.448681 2.451811 1.413862 1.414891 0.000000 6.103355 1.492803 7.291733 5.151729 7.324727 7.577151 4.895763 5.174710 6.630646 8.520582 3.751957 4.294558 2.479028 2.883930 4.274727 9.654501 8.748652 10.845041 10.042209 11.023350 0.000000 7.141698 2.412860 8.739205 6.649932 8.462159 8.845709 6.070621 6.541340 8.011942 9.536526 4.778365 5.761427 3.721994 4.356123 4.881596 10.677009 9.642011 11.788397 10.854098 11.872397 1.500443 0.000000 8.167278 3.512164 9.763182 7.590550 9.450064 9.920465 7.121663 7.587183 9.062870 10.521534 5.828431 6.771010 4.800075 5.373555 5.838643 11.581016 10.697272 12.694867 11.887879 12.839360 2.564091 1.364690 0.000000 9.308355 4.739464 11.176489 9.053137 10.656028 11.195718 8.362273 8.943799 10.424900 11.624187 7.006314 8.195165 6.103252 6.792588 6.775843 12.697132 11.682931 13.733555 12.794926 13.782041 3.937980 2.503350 1.519422 0.000000 8.540909 4.131653 9.808147 7.546113 9.685663 10.162406 7.449138 7.768460 9.205336 10.838758 6.278238 6.868852 5.200753 5.551038 6.452664 11.781184 11.200217 12.959254 12.427194 13.261231 3.140045 2.559531 1.518252 2.555210 0.000000 2.107577 6.143636 3.729259 5.078234 1.110641 2.174503 2.758812 3.007554 2.762825 2.167022 3.922343 4.288723 4.958834 5.115915 4.522541 2.663531 3.431234 4.063779 4.600499 4.857215 7.355621 8.516930 9.389138 10.642833 9.455604 0.000000 3.429972 7.496908 2.554305 5.000123 2.189604 1.103094 3.895648 3.438834 2.158680 2.834889 5.304861 4.695645 6.150380 5.912998 6.175688 3.302999 3.761780 4.447475 4.800635 5.088032 8.569791 9.870629 10.914590 12.218028 11.078413 2.545244 0.000000 2.706299 6.625454 2.972610 4.850736 2.168773 1.108448 3.167565 3.003206 2.170704 2.786903 4.452231 4.281092 5.354867 5.301376 5.237487 3.862508 3.083767 4.870204 4.281148 5.045688 7.752742 8.966073 10.128044 11.338852 10.520800 3.087208 1.784798 0.000000 5.305397 2.761743 5.089868 2.658218 6.154420 5.992604 3.903942 3.461537 4.727415 7.569933 3.473526 2.167982 2.192628 1.094974 4.744574 8.639669 8.042305 9.957055 9.440648 10.318329 2.556631 4.044275 4.969485 6.421457 5.048063 6.133080 6.847962 6.278980 0.000000 2.354939 3.844112 6.306031 6.246249 3.685484 4.812688 2.674752 4.110663 5.062698 4.117807 2.160140 4.874271 3.444852 4.625416 1.100407 5.189728 4.092365 6.061159 5.144593 6.045016 5.332524 5.944582 6.837196 7.740596 7.373998 3.966377 5.770721 4.940689 5.590376 0.000000 3.382646 2.999356 6.798059 6.266980 4.867845 5.619675 3.193362 4.480362 5.625321 5.417816 2.173369 4.893457 2.993416 4.308447 1.106888 6.660534 5.128655 7.506073 6.180304 7.300590 4.412391 4.843153 5.904824 6.691081 6.751192 5.325447 6.688493 5.499354 5.116587 1.786334 0.000000 3.728291 2.538268 7.024138 6.234589 5.095665 6.053853 3.373181 4.611802 5.888006 5.793628 2.164878 4.864344 2.755322 4.125903 1.103285 6.825280 5.868404 7.777433 6.944998 7.833448 3.929161 4.323128 5.096231 5.979455 5.653254 5.181523 7.053637 6.249878 4.851290 1.802497 1.772858 0.000000 4.015214 8.443451 5.384951 7.303843 2.737504 3.562379 5.057190 5.334484 4.692422 2.180002 6.167059 6.659538 7.327455 7.545622 6.434202 1.097400 3.440183 2.177215 3.918490 3.441319 9.722218 10.806193 11.642760 12.824212 11.702236 2.434531 3.248566 4.237509 8.563865 5.600931 7.143392 7.084075 0.000000 2.530512 6.641848 5.642962 6.925280 2.753835 3.368056 3.725870 4.600325 4.529882 2.173275 4.436481 5.890801 5.753080 6.379979 4.309493 3.434083 1.094894 3.921241 2.182271 3.446407 8.043605 8.898056 10.014723 10.964674 10.626107 3.763007 4.038437 2.889488 7.448655 3.624967 4.337252 5.331396 4.340486 0.000000 5.775716 10.354639 7.567338 9.635118 4.711540 5.489641 7.053097 7.532501 6.867516 3.446509 8.044421 8.924408 9.347652 9.743065 7.975312 2.177018 3.922220 1.095708 3.440026 2.180033 11.736896 12.688809 13.544924 14.594508 13.732925 4.755546 5.123565 5.789833 10.804285 6.981401 8.499455 8.649924 2.503481 5.016892 0.000000 4.864858 8.949045 7.760733 9.358556 4.725334 5.371517 6.172661 7.037475 6.764232 3.444078 6.811663 8.372510 8.175744 8.876114 6.385946 3.916990 2.175407 3.438909 1.095884 2.179332 10.392235 11.110929 12.176012 12.991926 12.831251 5.559031 5.664056 4.895384 9.948977 5.522796 6.325408 7.284381 5.014315 2.512378 4.346657 0.000000 6.101060 10.572737 8.544610 10.494285 5.449612 6.189160 7.491872 8.210154 7.690897 3.935097 8.308166 9.627091 9.701108 10.296834 7.963043 3.442379 3.444756 2.180902 2.182279 1.095778 12.028692 12.827571 13.785358 14.676096 14.236674 5.932763 6.090708 6.050015 11.390697 6.957103 8.175459 8.739982 4.346765 4.352862 2.513532 2.512614 0.000000 6.309381 2.116070 7.057173 4.813318 7.491075 7.530438 5.039099 5.121108 6.503372 8.723841 4.052799 4.116486 2.722571 2.775107 4.764198 9.921131 8.900645 11.121732 10.217919 11.258937 1.110246 2.159426 3.303586 4.558100 3.946008 7.623891 8.518546 7.605910 2.267352 5.828695 4.761366 4.640802 10.020543 8.130675 12.048127 10.532281 12.272486 0.000000 6.347328 2.129261 7.176203 4.893253 7.432844 7.676975 5.087499 5.193826 6.617405 8.712978 4.087769 4.190732 2.772941 2.845901 4.766010 9.747190 9.109388 10.999804 10.434000 11.314346 1.106234 2.181936 2.750194 4.259318 2.739820 7.307570 8.596999 7.995466 2.335045 5.741211 5.119490 4.352087 9.690048 8.503425 11.829589 10.882876 12.345843 1.802064 0.000000 5.692285 4.857133 3.683667 0.991943 6.040077 5.403593 4.409375 3.259326 3.891585 7.530969 4.693521 1.970670 3.869936 2.460666 6.181864 8.457884 8.192595 9.822092 9.594058 10.335187 4.806122 6.284675 7.163554 8.629004 7.065734 5.971736 5.991204 5.775804 2.252173 6.784144 6.629057 6.527741 8.241936 7.744312 10.587419 10.211914 11.422127 4.377654 4.470554 0.000000 7.240141 2.733588 9.077511 7.133477 8.635882 9.014280 6.264548 6.845196 8.291286 9.609641 4.940025 6.179620 4.045060 4.816717 4.861979 10.818311 9.553271 11.855930 10.708373 11.809058 2.196174 1.098390 2.122178 2.680835 3.536356 8.820264 10.078509 9.006108 4.618535 5.931339 4.576689 4.401557 11.055167 8.729945 12.801998 10.858699 12.725022 2.532233 3.124083 6.824218 0.000000 10.261079 5.599725 11.867835 9.601313 11.582513 12.051705 9.248290 9.721810 11.194199 12.605645 7.926724 8.862105 6.920109 7.455716 7.802153 13.679618 12.695305 14.748792 13.834203 14.823970 4.595158 3.247957 2.177904 1.107925 2.816263 11.547211 13.060663 12.204405 6.948847 8.786278 7.723637 7.026672 13.772873 11.968378 15.606061 14.040645 15.732688 5.083058 4.796465 9.082573 3.477411 0.000000 9.508571 5.173572 11.640942 9.631394 10.844459 11.518917 8.663900 9.350336 10.830591 11.739341 7.292932 8.704448 6.531319 7.332193 6.898555 12.741104 11.813691 13.732371 12.869048 13.794983 4.588616 3.228800 2.172864 1.107785 2.832988 10.773100 12.527374 11.711895 7.057985 7.772197 6.883004 5.988029 12.854917 11.156164 14.551850 13.075992 14.657491 5.362702 4.820692 9.270662 3.439883 1.776292 0.000000 9.262069 4.787899 11.294132 9.265885 10.669933 11.190739 8.373965 9.027769 10.497131 11.566958 6.994093 8.350052 6.173802 6.955832 6.659558 12.704382 11.494147 13.684987 12.562813 13.622437 4.125928 2.627306 2.186822 1.103081 3.513994 10.768340 12.247470 11.228205 6.656748 7.635087 6.396738 5.951574 12.923286 10.709591 14.589679 12.670877 14.485766 4.604631 4.697975 8.882161 2.330499 1.791184 1.790767 0.000000 9.494372 5.022675 10.457125 8.047663 10.610504 10.995347 8.341558 8.538803 9.949767 11.812899 7.214986 7.521899 6.044573 6.219537 7.480552 12.761993 12.191411 13.967906 13.442679 14.287370 3.835695 3.248952 2.171977 2.865536 1.107972 10.373943 11.893739 11.349871 5.561045 8.426092 7.742955 6.722423 12.655608 11.599354 14.740617 13.847710 15.275634 4.432641 3.386692 7.455713 4.157201 2.680969 3.265822 3.858425 0.000000 7.859363 3.695966 8.869775 6.603379 8.911986 9.337712 6.717954 6.920173 8.321036 10.132249 5.662822 5.984083 4.543847 4.736048 6.035710 11.037348 10.595883 12.265202 11.863650 12.648924 2.758769 2.750880 2.205396 3.524003 1.101854 8.623880 10.210587 9.762573 4.224237 6.926139 6.465306 5.312897 10.895230 10.072252 13.015779 12.338767 13.653445 3.581339 2.027337 6.135204 3.838569 3.860280 3.818670 4.372893 1.786816 0.000000 8.853605 4.696395 10.398746 8.275665 9.984171 10.602468 7.872393 8.306708 9.736078 11.061033 6.684967 7.527864 5.770772 6.255673 6.681183 11.925931 11.441180 13.059886 12.611809 13.381811 3.967694 3.307161 2.163690 2.764112 1.107114 9.688391 11.501720 11.010470 5.874126 7.510386 7.042337 5.761497 11.827299 10.928239 13.787791 13.027269 14.326706 4.888565 3.573720 7.869040 4.187445 3.079378 2.588429 3.794095 1.775363 1.784307 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3916736 0.0891537 0.0757237</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= 276 276 276 276 277 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 96732 LenC2= 14776 LenP2D= 45202.</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= 294 RedAO= T EigKep= 2.14D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 276 276 278 278 278 MxSgAt= 47 MxSgA2= 47.</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">-1112.36801082810</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.53368562441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165674796310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.69664174078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162956116366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.63415459331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.062487147471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.51812251464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.883967921330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.82486866526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.306746150624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.83853484631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013666181046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84159735575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003062509441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84229034553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000692989779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84231068286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020337337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84231452751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003844643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84229504196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019485542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84230609870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011056737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84230500936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001089347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84230628595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001276599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84230629549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84230629590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84230629601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.84230629601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1112.84230630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.108688535946e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.722189217826e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.437396819028e+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=      281480 IEndB=      281480 NGot=   939524096 MDV=   939345987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345987 LenY=   939259110</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">1.73102330e+00 -7.47139667e-01 -1.18248884e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 8 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010643790 -0.007209163 -0.005819885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014503180 -0.009360068 -0.001830792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006141709 0.080852372 0.023225118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009567849 0.031534929 0.007117667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000530271 -0.010916899 -0.000145819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009719285 0.006155960 -0.006230656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014392365 -0.000089326 -0.000029307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002200727 -0.002796930 0.001884560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002597833 -0.063604474 -0.017719302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002071774 0.004440773 0.013148369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001019792 0.007259921 0.002527748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003839838 -0.009483891 -0.001191118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017060962 0.000899680 -0.000903287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004981047 -0.002157646 -0.000681828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001687949 -0.012042468 0.002986424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000971991 0.002008157 0.002798677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008186717 0.000912224 -0.006245700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010030295 0.000091651 0.004265125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001999110 -0.003127622 -0.008067037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008777406 -0.005375958 -0.004373420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010657440 -0.005580385 -0.001821199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006713426 -0.002432026 -0.001028968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009527296 -0.008200401 -0.001414983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318613 -0.009993250 -0.002312189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005414366 0.009314987 0.002692255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005242177 0.004308178 -0.003351955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004241258 -0.001683677 0.002179436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001474101 -0.004480068 0.001112573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008995079 0.005071315 0.001450530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001902589 0.001338688 -0.000774855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000716058 -0.002397288 -0.005081957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002641269 -0.000334318 -0.000423001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003845 0.002310195 0.005164661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230382 -0.000549676 0.000117484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004313827 -0.000457666 0.002028304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571117 -0.002242140 -0.004071920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003749519 -0.002663603 -0.001962858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003348127 0.005015788 0.000604287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003402315 0.004765835 0.001964292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242611 -0.002386631 -0.000943434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051699 -0.001942863 -0.000492695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005000383 0.001205195 -0.003117726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004532867 -0.000482934 0.003925050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003713409 -0.002049380 -0.000752114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001115798 0.005400531 -0.002717981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001638403 0.003555044 0.004689546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003181610 -0.002400672 -0.000376117</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080852372</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010700559</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">-1112.86103245159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86206484704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001032395448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86206268251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002164536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86206876044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006077933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86212296605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054205608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86213021780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007251746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86212386724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006350554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86213211163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008244392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86213240804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86213241163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86213241170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86213241183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86213241180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-1112.86213241</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.107361157501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.664854534161e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.409530352677e+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=      281480 IEndB=      281480 NGot=   939524096 MDV=   939345987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345987 LenY=   939259110</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="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-18.799555 -18.796543 -18.794318 -18.731167 -9.982277 -9.975873 -9.975221 -9.972836 -9.969903 -9.965559 -9.929780 -9.918447 -9.914229 -9.911597 -9.910915 -9.909401 -9.908914 -9.908067 -9.907743 -9.906424 -9.905306 -9.903330 -9.901854 -9.899466 -9.878650 -0.979707 -0.974709 -0.973320 -0.925911 -0.787897 -0.778411 -0.751923 -0.732058 -0.710194 -0.692530 -0.680329 -0.676103 -0.663603 -0.637076 -0.619473 -0.603543 -0.591992 -0.565189 -0.553797 -0.545518 -0.528014 -0.499048 -0.488248 -0.479505 -0.473571 -0.466277 -0.449367 -0.441180 -0.438312 -0.429181 -0.409973 -0.404959 -0.400383 -0.397317 -0.394765 -0.386285 -0.379157 -0.375499 -0.372631 -0.368027 -0.352083 -0.351390 -0.350783 -0.348094 -0.342428 -0.339287 -0.332528 -0.324201 -0.323081 -0.319460 -0.316881 -0.311719 -0.306086 -0.303166 -0.302217 -0.289686 -0.285155 -0.276803 -0.239844 -0.227801 -0.224933 -0.224325 -0.201709 -0.187681 -0.177998 -0.075793 -0.042515 -0.039496 -0.036352 -0.026258 0.008080 0.027489 0.046332 0.066096 0.072784 0.082640 0.090624 0.092802 0.098171 0.102196 0.106491 0.112557 0.112889 0.121086 0.125076 0.129494 0.130871 0.141074 0.144385 0.149309 0.152007 0.153228 0.156651 0.162521 0.166481 0.168351 0.172938 0.178445 0.184817 0.185448 0.191908 0.199404 0.203310 0.205925 0.213711 0.216183 0.217656 0.222206 0.224760 0.234459 0.238042 0.244420 0.248058 0.255575 0.258465 0.265481 0.269576 0.271605 0.273974 0.280903 0.286030 0.290207 0.297148 0.304160 0.309634 0.319432 0.323873 0.327980 0.329673 0.330335 0.339351 0.341293 0.344072 0.346815 0.354639 0.358606 0.360872 0.366766 0.369080 0.376903 0.377085 0.383581 0.389402 0.395698 0.401658 0.401894 0.406974 0.413800 0.419534 0.420676 0.421926 0.432806 0.435731 0.442456 0.445563 0.446999 0.470862 0.475833 0.480801 0.489675 0.490381 0.498340 0.506056 0.515212 0.521835 0.531886 0.539532 0.548480 0.561558 0.581565 0.586804 0.604243 0.611042 0.611510 0.622764 0.627820 0.637202 0.649584 0.661462 0.667814 0.698310 0.702792 0.718485 0.724517 0.729819 0.741263 0.781377 0.794627 0.815991 0.826088 0.842209 0.843848 0.852695 0.865506 0.878167 0.887581 0.891107 0.898447 0.903516 0.913209 0.922685 0.929975 0.949132 0.949648 0.955428 0.979724 0.998866 1.011113 1.018573 1.022129 1.029191 1.050113 1.056815 1.061123 1.082357 1.093307 1.100372 1.105938 1.121631 1.130192 1.140078 1.153610 1.157974 1.163877 1.177119 1.189587 1.192968 1.223848 1.237502 1.259736 1.275028 1.278170 1.308193 1.323972 1.333875 1.344718 1.367211 1.396422 1.409951 1.501805 1.687328 1.723061 1.813093 1.851717 22.269262 22.367215 22.388031 22.521164 22.536605 22.554340 22.562418 22.571863 22.593855 22.604779 22.615103 22.637307 22.646905 22.659775 22.666474 22.684569 22.703638 22.724189 22.746012 22.776678 22.811114 41.506115 41.563370 41.571604 41.589264</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">29.115786 29.116281 29.115562 29.116940 15.955644 15.955481 15.956132 15.954701 15.958312 15.958216 15.958196 15.954142 15.952471 15.952537 15.953347 15.954733 15.955898 15.955937 15.956128 15.955038 15.954526 15.956046 15.953889 15.956241 15.955946 2.543331 2.509595 2.513082 2.636643 1.556235 1.584085 1.500590 1.609950 1.639148 1.715650 1.589640 1.608389 1.645760 1.354478 1.629765 1.561439 1.627247 1.701083 1.495594 1.613021 1.595664 1.515987 1.566481 1.596744 1.343953 1.192470 1.532794 1.301158 1.244336 1.454000 1.401436 1.298869 1.302468 1.237930 0.953633 1.298432 1.377966 1.215361 1.195886 1.373963 1.487644 1.018072 1.301057 1.689776 1.560545 1.471846 1.361205 1.194652 1.677500 1.541404 1.519691 1.747713 1.458585 1.464088 1.534936 1.657239 2.168780 2.082397 2.032454 1.141507 1.252995 1.232120 1.776386 1.752989 2.392609 1.996733 1.507480 1.379403 1.591712 1.731496 1.867811 1.495663 2.177819 1.988605 1.145105 1.369224 1.264372 1.455069 1.271655 1.464941 1.500159 1.152422 1.193927 1.311565 1.572630 1.124470 1.135433 1.241410 1.118777 1.651975 1.342740 1.254002 1.350073 1.343274 1.481848 1.507363 1.123975 1.696545 1.431100 1.771571 1.706614 1.294563 1.635407 1.458578 1.363479 1.430536 1.313190 1.478087 1.361276 1.179018 1.799521 1.443190 1.303105 1.484321 1.120387 1.545368 1.560790 1.431135 1.609610 1.554568 1.490155 1.734426 1.394073 1.464649 1.427219 1.361320 1.261262 1.435456 1.409614 1.479102 1.736169 1.644344 1.882140 1.729765 1.842636 1.831387 2.321943 1.506248 1.777207 2.183782 1.776624 1.872923 1.664661 1.547432 2.139678 2.058797 1.884274 2.201384 2.036094 2.334213 2.232950 2.255451 1.976708 1.883283 2.082624 1.930372 1.573066 1.956473 2.466860 1.975809 1.878658 2.043077 2.284715 1.771609 1.727902 2.578474 2.042570 2.278763 2.154667 2.674703 3.089908 2.546350 2.050410 2.090416 2.924388 2.420005 2.656513 2.251773 2.251725 1.909694 2.300863 2.367670 2.512547 2.410077 2.712606 2.399005 2.419114 2.430442 2.553177 2.439005 2.709502 2.530143 3.002361 2.792404 2.630599 2.878912 2.737440 2.920625 2.814570 2.957116 2.875588 2.860418 2.910153 3.036439 2.820870 2.902594 2.935780 2.665800 2.820921 2.832199 2.908054 3.038379 2.712114 2.628057 2.956911 2.748080 2.699154 2.686831 2.746141 2.680575 2.841385 2.813842 2.725236 2.610683 2.941924 2.869197 2.753519 2.913737 3.001079 2.698163 2.930268 2.998813 2.676978 2.806016 2.728082 2.752564 2.992951 2.992581 2.916660 2.963259 5.113815 5.127795 5.358108 5.454977 57.411735 57.407561 57.409237 57.415500 57.410698 57.406073 57.404123 57.408609 57.379153 57.403308 57.407949 57.398973 57.392803 57.388151 57.390589 57.396873 57.392187 57.392287 57.399480 57.382046 57.388070 105.846220 105.841588 105.844002 105.840838</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.107361157501D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT43020.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Oct  7 08:19:42 2017</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.281651 -0.258859 -0.151614 -0.374239 -0.186603 -0.563946 0.170550 0.044299 0.094254 0.451157 0.093990 0.208979 0.293950 -0.681213 -0.810809 -0.439938 -0.373211 -0.232835 -0.233426 -0.243975 -0.304664 -0.390073 0.445183 -0.825703 -0.816293 0.246652 0.254162 0.254943 0.251133 0.252051 0.233956 0.239127 0.240366 0.261228 0.229940 0.229947 0.231797 0.218602 0.218913 0.356954 0.265288 0.226820 0.226900 0.236555 0.226338 0.226947 0.238073</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="85">-9.97587 -9.97522 -9.97284 -9.96990 -9.96556 -9.92978 -9.91845 -9.91423 -9.91160 -9.91091 -9.90940 -9.90891 -9.90807 -9.90774 -9.90642 -9.90531 -9.90333 -9.90185 -9.89947 -9.87865 -0.97971 -0.97471 -0.97332 -0.92591 -0.78790 -0.77841 -0.75192 -0.73206 -0.71019 -0.69253 -0.68033 -0.67610 -0.66360 -0.63708 -0.61947 -0.60354 -0.59199 -0.56519 -0.55380 -0.54552 -0.52801 -0.49905 -0.48825 -0.47951 -0.47357 -0.46628 -0.44937 -0.44118 -0.43831 -0.42918 -0.40997 -0.40496 -0.40038 -0.39732 -0.39476 -0.38628 -0.37916 -0.37550 -0.37263 -0.36803 -0.35208 -0.35139 -0.35078 -0.34809 -0.34243 -0.33929 -0.33253 -0.32420 -0.32308 -0.31946 -0.31688 -0.31172 -0.30609 -0.30317 -0.30222 -0.28969 -0.28515 -0.27680 -0.23984 -0.22780 -0.22493 -0.22433 -0.20171 -0.18768 -0.17800</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.07579 -0.04252 -0.03950 -0.03635 -0.02626 0.00808 0.02749 0.04633 0.06610 0.07278 0.08264 0.09062 0.09280 0.09817 0.10220 0.10649 0.11256 0.11289 0.12109 0.12508 0.12949 0.13087 0.14107 0.14438 0.14931 0.15201 0.15323 0.15665 0.16252 0.16648 0.16835 0.17294 0.17844 0.18482 0.18545 0.19191 0.19940 0.20331 0.20593 0.21371 0.21618 0.21766 0.22221 0.22476 0.23446 0.23804 0.24442 0.24806 0.25557 0.25846 0.26548 0.26958 0.27160 0.27397 0.28090 0.28603 0.29021 0.29715 0.30416 0.30963 0.31943 0.32387 0.32798 0.32967 0.33034 0.33935 0.34129 0.34407 0.34682 0.35464 0.35861 0.36087 0.36677 0.36908 0.37690 0.37709 0.38358 0.38940 0.39570 0.40166 0.40189 0.40697 0.41380 0.41953 0.42068 0.42193 0.43281 0.43573 0.44246 0.44556 0.44700 0.47086 0.47583 0.48080 0.48967 0.49038 0.49834 0.50606 0.51521 0.52183 0.53189 0.53953 0.54848 0.56156 0.58156 0.58680 0.60424 0.61104 0.61151 0.62276 0.62782 0.63720 0.64958 0.66146 0.66781 0.69831 0.70279 0.71848 0.72452 0.72982 0.74126 0.78138 0.79463 0.81599 0.82609 0.84221 0.84385 0.85269 0.86551 0.87817 0.88758 0.89111 0.89845 0.90352 0.91321 0.92269 0.92998 0.94913 0.94965 0.95543 0.97972 0.99887 1.01111 1.01857 1.02213 1.02919 1.05011 1.05682 1.06112 1.08236 1.09331 1.10037 1.10594 1.12163 1.13019 1.14008 1.15361 1.15797 1.16388 1.17712 1.18959 1.19297 1.22385 1.23750 1.25974 1.27503 1.27817 1.30819 1.32397 1.33387 1.34472 1.36721 1.39642 1.40995 1.50181 1.68733 1.72306 1.81309 1.85172 22.26926 22.36722 22.38803 22.52116 22.53661 22.55434 22.56242 22.57186 22.59386 22.60478 22.61510 22.63731 22.64691 22.65977 22.66647 22.68457 22.70364 22.72419 22.74601 22.77668 22.81111 41.50611 41.56337 41.57160 41.58926</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        x3="6.62450664"
                        y3="-2.10766123"
                        z3="2.53477717"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2222999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H22O4/c1-13(2)9-10-24-18-11-16(22)20-17(23)12-19(25-21(20)14(18)3)15-7-5-4-6-8-15/h4-9,11,19,22H,10,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,15,20,18,19,16,17,22,21,14,6,23,11,10,12,9,13,5,8,7,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:47OOO1OCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s7;s3s6s8;s5;s7;s4s8;s2s11;s12s13;s11;s10;s10;s16;s17;s18s19;s2;s21;s22;s23;s23;s5;s6;s6;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s4;s22;s24;s24;s24;s25;s25;s25;/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">000179805</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Oct-2017</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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H22O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.65373"
                        y3="-0.48797"
                        z3="-0.15478"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.08666"
                        y3="-0.71196"
                        z3="-0.22054"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.79855"
                        y3="3.64558"
                        z3="0.51334"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.92413"
                        y3="3.60064"
                        z3="0.68881"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.86662"
                        y3="0.16016"
                        z3="0.42313"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.95058"
                        y3="1.6003"
                        z3="-0.1074"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.44952"
                        y3="0.21937"
                        z3="-0.01818"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.43124"
                        y3="1.63579"
                        z3="0.25344"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.69657"
                        y3="2.40864"
                        z3="0.26455"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.06161"
                        y3="-0.69559"
                        z3="0.05297"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.71563"
                        y3="-0.56306"
                        z3="-0.18333"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.85748"
                        y3="2.23542"
                        z3="0.40224"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9648"
                        y3="0.10465"
                        z3="-0.05262"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.04324"
                        y3="1.48658"
                        z3="0.24856"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.65669"
                        y3="-2.04831"
                        z3="-0.46852"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.13055"
                        y3="-0.84349"
                        z3="0.97005"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.15247"
                        y3="-1.30683"
                        z3="-1.22235"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.28276"
                        y3="-1.58037"
                        z3="0.61512"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.29928"
                        y3="-2.05206"
                        z3="-1.57351"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.37037"
                        y3="-2.1871"
                        z3="-0.65893"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.43611"
                        y3="-0.08778"
                        z3="-0.08698"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.45338"
                        y3="-1.14413"
                        z3="-0.40417"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.41067"
                        y3="-1.63854"
                        z3="0.43341"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.3892"
                        y3="-2.69278"
                        z3="-0.05621"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.60966"
                        y3="-1.21641"
                        z3="1.87816"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.7355"
                        y3="0.18084"
                        z3="1.52581"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.83557"
                        y3="2.11968"
                        z3="0.29738"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.05256"
                        y3="1.57408"
                        z3="-1.21084"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.01071"
                        y3="1.98523"
                        z3="0.36821"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.34514"
                        y3="-2.44386"
                        z3="-0.24316"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.87741"
                        y3="-2.25929"
                        z3="-1.53246"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.41339"
                        y3="-2.58909"
                        z3="0.12494"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.06262"
                        y3="-0.38408"
                        z3="1.96434"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.31421"
                        y3="-1.21462"
                        z3="-1.92064"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.10431"
                        y3="-1.68762"
                        z3="1.33215"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.35839"
                        y3="-2.52852"
                        z3="-2.55862"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.26046"
                        y3="-2.76406"
                        z3="-0.93385"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.49802"
                        y3="0.74846"
                        z3="-0.81466"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.54683"
                        y3="0.32051"
                        z3="0.93518"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.87076"
                        y3="3.89525"
                        z3="0.72128"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.39578"
                        y3="-1.53855"
                        z3="-1.42768"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.43551"
                        y3="-2.34608"
                        z3="0.05567"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.29723"
                        y3="-3.61922"
                        z3="0.54415"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.22296"
                        y3="-2.9511"
                        z3="-1.11565"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.58863"
                        y3="-0.71365"
                        z3="2.00646"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.82774"
                        y3="-0.53629"
                        z3="2.25247"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.62451"
                        y3="-2.10766"
                        z3="2.53478"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2222999999998</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/C21H22O4/c1-13(2)9-10-24-18-11-16(22)20-17(23)12-19(25-21(20)14(18)3)15-7-5-4-6-8-15/h4-9,11,19,22H,10,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,15,20,18,19,16,17,22,21,14,6,23,11,10,12,9,13,5,8,7,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:47OOO1OCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s7;s3s6s8;s5;s7;s4s8;s2s11;s12s13;s11;s10;s10;s16;s17;s18s19;s2;s21;s22;s23;s23;s5;s6;s6;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s4;s22;s24;s24;s24;s25;s25;s25;/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-21614.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=000179805-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">000179805</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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">0.000184 0.000047 0.088848 0.025191</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">-9.660551e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2035.1009171674</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">688</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.653733"
                                 y3="-0.487972"
                                 z3="-0.154775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.086656"
                                 y3="-0.711958"
                                 z3="-0.220537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.79855"
                                 y3="3.645583"
                                 z3="0.513335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.924132"
                                 y3="3.600643"
                                 z3="0.688806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.866624"
                                 y3="0.160164"
                                 z3="0.423127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.95058"
                                 y3="1.600295"
                                 z3="-0.1074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.449524"
                                 y3="0.219368"
                                 z3="-0.018181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.431235"
                                 y3="1.635786"
                                 z3="0.253441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.69657"
                                 y3="2.40864"
                                 z3="0.264552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.061613"
                                 y3="-0.695594"
                                 z3="0.052968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.715625"
                                 y3="-0.56306"
                                 z3="-0.18333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.857477"
                                 y3="2.235423"
                                 z3="0.402239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.964801"
                                 y3="0.104647"
                                 z3="-0.052623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.043235"
                                 y3="1.486581"
                                 z3="0.248555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.656687"
                                 y3="-2.04831"
                                 z3="-0.468523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.130549"
                                 y3="-0.843486"
                                 z3="0.970053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.152472"
                                 y3="-1.306832"
                                 z3="-1.22235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.282759"
                                 y3="-1.580368"
                                 z3="0.615121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.299278"
                                 y3="-2.052064"
                                 z3="-1.573505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.370368"
                                 y3="-2.187099"
                                 z3="-0.658931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.43611"
                                 y3="-0.087781"
                                 z3="-0.086979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.453384"
                                 y3="-1.144131"
                                 z3="-0.404167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.410674"
                                 y3="-1.638542"
                                 z3="0.433407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.389198"
                                 y3="-2.692779"
                                 z3="-0.056207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.609663"
                                 y3="-1.21641"
                                 z3="1.878155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.735495"
                                 y3="0.180844"
                                 z3="1.525806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.835571"
                                 y3="2.119679"
                                 z3="0.297383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.052558"
                                 y3="1.574084"
                                 z3="-1.210835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.010705"
                                 y3="1.985232"
                                 z3="0.368209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.345136"
                                 y3="-2.443861"
                                 z3="-0.243163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.877414"
                                 y3="-2.259291"
                                 z3="-1.532463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.413387"
                                 y3="-2.589089"
                                 z3="0.124942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.062617"
                                 y3="-0.384075"
                                 z3="1.964343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.314212"
                                 y3="-1.214618"
                                 z3="-1.920641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.104311"
                                 y3="-1.687619"
                                 z3="1.332147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.358394"
                                 y3="-2.528522"
                                 z3="-2.558622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.26046"
                                 y3="-2.764063"
                                 z3="-0.933847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.498021"
                                 y3="0.74846"
                                 z3="-0.814656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.546827"
                                 y3="0.320506"
                                 z3="0.935175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.87076"
                                 y3="3.895246"
                                 z3="0.721276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.395781"
                                 y3="-1.538554"
                                 z3="-1.427677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.435514"
                                 y3="-2.346077"
                                 z3="0.055669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.297227"
                                 y3="-3.619223"
                                 z3="0.544151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.222958"
                                 y3="-2.951101"
                                 z3="-1.115651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.588629"
                                 y3="-0.713652"
                                 z3="2.006456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.827739"
                                 y3="-0.536287"
                                 z3="2.25247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.624507"
                                 y3="-2.107661"
                                 z3="2.534777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2222999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O4/c1-13(2)9-10-24-18-11-16(22)20-17(23)12-19(25-21(20)14(18)3)15-7-5-4-6-8-15/h4-9,11,19,22H,10,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,15,20,18,19,16,17,22,21,14,6,23,11,10,12,9,13,5,8,7,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:47OOO1OCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s7;s3s6s8;s5;s7;s4s8;s2s11;s12s13;s11;s10;s10;s16;s17;s18s19;s2;s21;s22;s23;s23;s5;s6;s6;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s4;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.746133 0.000000 4.189704 6.587258 0.000000 4.906505 4.909373 2.728701 0.000000 1.491696 6.051152 3.646514 5.126140 0.000000 2.458641 6.465874 2.428104 4.432689 1.537038 0.000000 1.403249 3.662361 3.720394 3.717497 2.457769 2.858356 0.000000 2.484248 4.255833 2.444663 2.426361 2.852608 2.545303 1.442343 0.000000 2.927120 5.731727 1.265828 2.910145 2.539649 1.537632 2.535345 1.482734 0.000000 2.425727 7.153518 4.917236 6.612080 1.515697 2.555625 3.726849 4.319163 3.908256 0.000000 2.370719 2.375993 4.951676 4.259169 3.704504 4.257573 1.413167 2.518130 3.853607 4.784914 0.000000 3.746107 3.747552 3.009215 1.396563 4.263340 3.894152 2.439156 1.429155 2.563614 5.736750 2.862607 0.000000 3.668163 1.397712 5.198206 3.722190 4.855109 5.138184 2.417294 2.859904 4.337582 6.080230 1.422448 2.444028 0.000000 4.210595 2.478376 4.414828 2.432174 5.088868 5.007776 2.809061 2.478969 3.851829 6.486086 2.479940 1.410817 1.416546 0.000000 2.805554 2.784256 6.277950 5.772487 4.252778 5.143452 2.562982 3.908628 5.093095 4.936005 1.513531 4.375947 2.553304 3.864217 0.000000 3.671495 8.304051 5.609149 7.515886 2.536099 3.447497 4.900843 5.361331 4.781869 1.416171 5.965457 6.757111 7.231100 7.577133 6.083848 0.000000 2.837947 7.332290 5.751519 7.314898 2.552073 3.337521 4.182240 4.968356 4.695430 1.417146 5.033004 6.347161 6.386044 6.953668 4.924028 2.444986 0.000000 4.818086 9.446608 6.886876 8.876237 3.838788 4.662839 6.137324 6.686912 6.088367 2.456080 7.116869 8.098676 8.444371 8.880469 7.039117 1.412997 2.826525 0.000000 4.212977 8.599436 7.005225 8.706433 3.846856 4.583184 5.576607 6.374622 6.021282 2.453006 6.350494 7.758334 7.728605 8.351910 6.057600 2.821138 1.412036 2.445366 0.000000 5.038636 9.581416 7.503060 9.408724 4.353931 5.132591 6.423242 7.121810 6.619519 2.839320 7.285259 8.539703 8.665723 9.225409 7.031004 2.448680 2.451810 1.413862 1.414890 0.000000 6.103355 1.492803 7.291733 5.151728 7.324726 7.577150 4.895763 5.174709 6.630645 8.520582 3.751957 4.294558 2.479027 2.883930 4.274727 9.654500 8.748651 10.845041 10.042208 11.023349 0.000000 7.141698 2.412860 8.739206 6.649932 8.462159 8.845708 6.070621 6.541340 8.011942 9.536526 4.778365 5.761427 3.721994 4.356123 4.881596 10.677008 9.642010 11.788397 10.854098 11.872396 1.500443 0.000000 8.167278 3.512164 9.763182 7.590549 9.450064 9.920464 7.121663 7.587182 9.062869 10.521534 5.828431 6.771010 4.800075 5.373554 5.838643 11.581016 10.697271 12.694867 11.887879 12.839359 2.564091 1.364689 0.000000 9.308356 4.739465 11.176490 9.053137 10.656028 11.195719 8.362273 8.943798 10.424900 11.624188 7.006314 8.195165 6.103252 6.792588 6.775843 12.697132 11.682931 13.733556 12.794926 13.782041 3.937980 2.503350 1.519423 0.000000 8.540910 4.131653 9.808147 7.546112 9.685664 10.162406 7.449139 7.768459 9.205336 10.838759 6.278238 6.868852 5.200754 5.551038 6.452664 11.781184 11.200217 12.959254 12.427194 13.261231 3.140046 2.559531 1.518252 2.555210 0.000000 2.107576 6.143635 3.729260 5.078234 1.110641 2.174503 2.758812 3.007554 2.762825 2.167022 3.922342 4.288723 4.958833 5.115914 4.522541 2.663531 3.431234 4.063779 4.600499 4.857214 7.355621 8.516930 9.389138 10.642832 9.455604 0.000000 3.429972 7.496908 2.554305 5.000124 2.189605 1.103095 3.895648 3.438835 2.158681 2.834889 5.304862 4.695646 6.150380 5.912999 6.175688 3.302999 3.761780 4.447475 4.800635 5.088032 8.569791 9.870629 10.914590 12.218028 11.078413 2.545245 0.000000 2.706298 6.625453 2.972609 4.850736 2.168772 1.108447 3.167565 3.003206 2.170704 2.786903 4.452230 4.281092 5.354866 5.301376 5.237486 3.862507 3.083767 4.870203 4.281148 5.045687 7.752741 8.966072 10.128043 11.338852 10.520800 3.087208 1.784798 0.000000 5.305397 2.761743 5.089868 2.658218 6.154420 5.992604 3.903941 3.461537 4.727415 7.569933 3.473526 2.167982 2.192627 1.094974 4.744574 8.639669 8.042305 9.957055 9.440648 10.318328 2.556630 4.044275 4.969485 6.421458 5.048064 6.133079 6.847962 6.278979 0.000000 2.354940 3.844112 6.306031 6.246250 3.685484 4.812688 2.674753 4.110663 5.062698 4.117807 2.160140 4.874271 3.444852 4.625416 1.100408 5.189727 4.092365 6.061158 5.144593 6.045015 5.332525 5.944582 6.837196 7.740597 7.373999 3.966377 5.770721 4.940689 5.590376 0.000000 3.382647 2.999357 6.798059 6.266981 4.867845 5.619675 3.193363 4.480362 5.625321 5.417816 2.173370 4.893457 2.993416 4.308448 1.106888 6.660534 5.128655 7.506073 6.180304 7.300590 4.412391 4.843153 5.904823 6.691082 6.751192 5.325446 6.688493 5.499353 5.116587 1.786334 0.000000 3.728292 2.538268 7.024139 6.234589 5.095665 6.053852 3.373181 4.611801 5.888006 5.793628 2.164878 4.864344 2.755322 4.125903 1.103285 6.825280 5.868404 7.777433 6.944997 7.833447 3.929161 4.323128 5.096231 5.979455 5.653255 5.181522 7.053637 6.249878 4.851290 1.802497 1.772858 0.000000 4.015214 8.443451 5.384951 7.303844 2.737504 3.562379 5.057190 5.334484 4.692421 2.180002 6.167059 6.659538 7.327456 7.545622 6.434202 1.097400 3.440183 2.177215 3.918490 3.441319 9.722218 10.806193 11.642760 12.824213 11.702236 2.434532 3.248566 4.237509 8.563865 5.600931 7.143392 7.084074 0.000000 2.530511 6.641847 5.642962 6.925281 2.753835 3.368057 3.725870 4.600325 4.529882 2.173276 4.436481 5.890802 5.753080 6.379979 4.309493 3.434084 1.094894 3.921241 2.182271 3.446407 8.043604 8.898056 10.014722 10.964673 10.626107 3.763007 4.038438 2.889489 7.448654 3.624967 4.337252 5.331395 4.340486 0.000000 5.775716 10.354639 7.567337 9.635118 4.711540 5.489641 7.053097 7.532501 6.867515 3.446509 8.044421 8.924408 9.347652 9.743065 7.975312 2.177018 3.922220 1.095708 3.440026 2.180033 11.736896 12.688809 13.544924 14.594508 13.732926 4.755545 5.123565 5.789833 10.804284 6.981400 8.499455 8.649923 2.503480 5.016892 0.000000 4.864857 8.949046 7.760733 9.358557 4.725334 5.371516 6.172661 7.037475 6.764232 3.444077 6.811664 8.372510 8.175744 8.876114 6.385947 3.916990 2.175407 3.438908 1.095884 2.179332 10.392235 11.110930 12.176012 12.991927 12.831252 5.559030 5.664056 4.895384 9.948976 5.522796 6.325408 7.284381 5.014314 2.512378 4.346657 0.000000 6.101060 10.572736 8.544610 10.494286 5.449613 6.189160 7.491873 8.210155 7.690896 3.935097 8.308166 9.627091 9.701108 10.296834 7.963042 3.442379 3.444756 2.180902 2.182279 1.095778 12.028692 12.827571 13.785358 14.676097 14.236674 5.932763 6.090708 6.050015 11.390697 6.957103 8.175459 8.739981 4.346765 4.352863 2.513532 2.512614 0.000000 6.309381 2.116069 7.057173 4.813318 7.491074 7.530438 5.039098 5.121108 6.503372 8.723841 4.052799 4.116486 2.722571 2.775106 4.764197 9.921131 8.900644 11.121732 10.217918 11.258936 1.110246 2.159426 3.303586 4.558100 3.946008 7.623890 8.518546 7.605909 2.267352 5.828695 4.761366 4.640802 10.020542 8.130674 12.048126 10.532281 12.272485 0.000000 6.347328 2.129261 7.176203 4.893252 7.432843 7.676974 5.087498 5.193826 6.617405 8.712978 4.087768 4.190732 2.772940 2.845901 4.766009 9.747189 9.109388 10.999804 10.434000 11.314345 1.106235 2.181936 2.750194 4.259319 2.739820 7.307569 8.596999 7.995466 2.335045 5.741211 5.119490 4.352088 9.690048 8.503424 11.829589 10.882876 12.345843 1.802064 0.000000 5.692286 4.857133 3.683668 0.991942 6.040078 5.403594 4.409376 3.259327 3.891585 7.530969 4.693521 1.970670 3.869936 2.460667 6.181865 8.457884 8.192596 9.822092 9.594059 10.335187 4.806121 6.284675 7.163553 8.629004 7.065734 5.971736 5.991205 5.775804 2.252173 6.784144 6.629057 6.527741 8.241937 7.744312 10.587419 10.211914 11.422128 4.377653 4.470554 0.000000 7.240142 2.733589 9.077511 7.133477 8.635882 9.014280 6.264548 6.845196 8.291286 9.609641 4.940025 6.179620 4.045060 4.816717 4.861979 10.818311 9.553271 11.855930 10.708373 11.809058 2.196174 1.098390 2.122178 2.680835 3.536356 8.820263 10.078510 9.006107 4.618535 5.931339 4.576689 4.401558 11.055167 8.729944 12.801998 10.858699 12.725022 2.532232 3.124083 6.824218 0.000000 10.261079 5.599725 11.867835 9.601312 11.582512 12.051704 9.248290 9.721810 11.194199 12.605645 7.926724 8.862105 6.920109 7.455716 7.802153 13.679618 12.695304 14.748792 13.834203 14.823969 4.595158 3.247957 2.177905 1.107924 2.816263 11.547211 13.060663 12.204405 6.948847 8.786278 7.723637 7.026672 13.772873 11.968378 15.606060 14.040645 15.732687 5.083058 4.796466 9.082573 3.477411 0.000000 9.508571 5.173572 11.640941 9.631393 10.844458 11.518916 8.663899 9.350335 10.830591 11.739340 7.292931 8.704447 6.531318 7.332192 6.898554 12.741104 11.813691 13.732370 12.869048 13.794982 4.588616 3.228799 2.172864 1.107785 2.832988 10.773099 12.527373 11.711894 7.057984 7.772197 6.883004 5.988029 12.854916 11.156163 14.551850 13.075992 14.657490 5.362701 4.820691 9.270661 3.439882 1.776292 0.000000 9.262069 4.787900 11.294133 9.265885 10.669933 11.190740 8.373965 9.027769 10.497131 11.566958 6.994094 8.350052 6.173803 6.955833 6.659559 12.704383 11.494147 13.684987 12.562814 13.622438 4.125929 2.627307 2.186824 1.103081 3.513995 10.768341 12.247471 11.228205 6.656748 7.635088 6.396738 5.951574 12.923287 10.709591 14.589679 12.670878 14.485767 4.604631 4.697976 8.882161 2.330499 1.791183 1.790767 0.000000 9.494372 5.022675 10.457125 8.047662 10.610504 10.995347 8.341558 8.538802 9.949767 11.812899 7.214986 7.521899 6.044573 6.219537 7.480552 12.761993 12.191411 13.967907 13.442679 14.287370 3.835696 3.248952 2.171977 2.865536 1.107972 10.373943 11.893740 11.349870 5.561045 8.426093 7.742955 6.722423 12.655608 11.599353 14.740617 13.847711 15.275635 4.432641 3.386692 7.455713 4.157200 2.680969 3.265822 3.858425 0.000000 7.859363 3.695965 8.869775 6.603378 8.911986 9.337711 6.717954 6.920172 8.321036 10.132249 5.662822 5.984082 4.543846 4.736047 6.035710 11.037348 10.595882 12.265202 11.863649 12.648923 2.758770 2.750879 2.205396 3.524004 1.101855 8.623879 10.210587 9.762573 4.224237 6.926140 6.465306 5.312897 10.895230 10.072252 13.015778 12.338767 13.653445 3.581339 2.027337 6.135204 3.838569 3.860280 3.818670 4.372894 1.786817 0.000000 8.853606 4.696396 10.398747 8.275664 9.984171 10.602468 7.872393 8.306707 9.736078 11.061034 6.684967 7.527864 5.770772 6.255673 6.681183 11.925931 11.441180 13.059886 12.611809 13.381811 3.967695 3.307161 2.163690 2.764112 1.107114 9.688391 11.501720 11.010470 5.874126 7.510386 7.042337 5.761497 11.827299 10.928239 13.787792 13.027270 14.326707 4.888565 3.573720 7.869040 4.187445 3.079377 2.588429 3.794095 1.775363 1.784307 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H22O4</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="-1.712577"
                                 y3="-0.469475"
                                 z3="-0.06841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.023683"
                                 y3="-0.540478"
                                 z3="-0.366036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.000069"
                                 y3="3.710348"
                                 z3="-0.075583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.727429"
                                 y3="3.787264"
                                 z3="-0.050122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.921344"
                                 y3="0.223656"
                                 z3="0.464136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.093471"
                                 y3="1.552824"
                                 z3="-0.288306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.534351"
                                 y3="0.291102"
                                 z3="-0.117536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.562945"
                                 y3="1.732719"
                                 z3="-0.081807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.857989"
                                 y3="2.453485"
                                 z3="-0.124891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.095817"
                                 y3="-0.721445"
                                 z3="0.306859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.653359"
                                 y3="-0.467913"
                                 z3="-0.218927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.70482"
                                 y3="2.392009"
                                 z3="-0.106165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.877851"
                                 y3="0.254149"
                                 z3="-0.269949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.912236"
                                 y3="1.66869"
                                 z3="-0.202907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.643651"
                                 y3="-1.980995"
                                 z3="-0.254498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.109788"
                                 y3="-0.752122"
                                 z3="1.29502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.224731"
                                 y3="-1.537461"
                                 z3="-0.844576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.245889"
                                 y3="-1.576084"
                                 z3="1.130941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.354892"
                                 y3="-2.368847"
                                 z3="-1.003881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.371689"
                                 y3="-2.387338"
                                 z3="-0.020166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.350238"
                                 y3="0.142545"
                                 z3="-0.412855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.394432"
                                 y3="-0.916577"
                                 z3="-0.610972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.413049"
                                 y3="-1.23328"
                                 z3="0.240202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.409782"
                                 y3="-2.320083"
                                 z3="-0.125898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.666494"
                                 y3="-0.572047"
                                 z3="1.583193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.735717"
                                 y3="0.430431"
                                 z3="1.539455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.978293"
                                 y3="2.101588"
                                 z3="0.076065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.249813"
                                 y3="1.34146"
                                 z3="-1.365124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.862309"
                                 y3="2.212742"
                                 z3="-0.221265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.327689"
                                 y3="-2.367657"
                                 z3="0.088852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.819201"
                                 y3="-2.357037"
                                 z3="-1.280645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.451775"
                                 y3="-2.390481"
                                 z3="0.37518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.011449"
                                 y3="-0.132912"
                                 z3="2.195683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.427503"
                                 y3="-1.53338"
                                 z3="-1.595047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.024856"
                                 y3="-1.591329"
                                 z3="1.901366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.443243"
                                 y3="-3.003048"
                                 z3="-1.893232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.249043"
                                 y3="-3.031582"
                                 z3="-0.146378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.339524"
                                 y3="0.848864"
                                 z3="-1.269385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.494862"
                                 y3="0.717409"
                                 z3="0.521153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.661027"
                                 y3="4.115093"
                                 z3="-0.119926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.302145"
                                 y3="-1.476199"
                                 z3="-1.551592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.444632"
                                 y3="-1.92442"
                                 z3="-0.13164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.387931"
                                 y3="-3.137344"
                                 z3="0.621628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.201463"
                                 y3="-2.75516"
                                 z3="-1.117915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.628298"
                                 y3="-0.02213"
                                 z3="1.57203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.876103"
                                 y3="0.133624"
                                 z3="1.885507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.75256"
                                 y3="-1.341714"
                                 z3="2.374336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2222999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O4/c1-13(2)9-10-24-18-11-16(22)20-17(23)12-19(25-21(20)14(18)3)15-7-5-4-6-8-15/h4-9,11,19,22H,10,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,15,20,18,19,16,17,22,21,14,6,23,11,10,12,9,13,5,8,7,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:47OOO1OCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s7;s3s6s8;s5;s7;s4s8;s2s11;s12s13;s11;s10;s10;s16;s17;s18s19;s2;s21;s22;s23;s23;s5;s6;s6;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s4;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3916737 0.0891537 0.0757237</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= 18915 NPrTT= 96732 LenC2= 14776 LenP2D= 45202.</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= 294 RedAO= T EigKep= 2.14D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47.</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">-1112.40984741539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.55564449289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145797077498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.64742206112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091777568229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.94023094339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.707191117731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.59218884072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.651957897333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.82812002201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235931181292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.85703376029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028913738283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86111742290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004083662602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86225132925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001133906355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86229833548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047006230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86230194965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003614173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86209988390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000202065750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86211110523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011221326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86210952669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001578539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86211139933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001872645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86211141641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86211141806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86211141827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86211141829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.86211141830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1112.86211142</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.107361362170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.664855082142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.409530691386e+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">IVT=      281968 IEndB=      281968 NGot=   939524096 MDV=   939345499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345499 LenY=   939258622</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523328 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 6.68D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.94D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 7.29D-01 5.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 4.73D-04 2.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 6.67D-08 1.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 5.48D-12 2.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.65D-15 4.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 675 with 144 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 260.62 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">371.305 1.004 245.994 -1.794 14.381 164.565</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">576.087 -15.705 490.895 -9.626 45.037 308.684</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">PT6375.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Oct  7 08:46:27 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.79956 -18.79653 -18.79432 -18.73116 -9.98228 -9.97586 -9.97522 -9.97285 -9.96991 -9.96556 -9.92978 -9.91843 -9.91423 -9.91159 -9.91092 -9.90938 -9.90889 -9.90805 -9.90773 -9.90642 -9.90529 -9.90333 -9.90186 -9.89947 -9.87865 -0.97970 -0.97471 -0.97332 -0.92591 -0.78789 -0.77840 -0.75192 -0.73206 -0.71019 -0.69253 -0.68033 -0.67610 -0.66360 -0.63708 -0.61947 -0.60354 -0.59199 -0.56519 -0.55379 -0.54552 -0.52801 -0.49904 -0.48825 -0.47951 -0.47357 -0.46626 -0.44937 -0.44118 -0.43831 -0.42918 -0.40997 -0.40496 -0.40038 -0.39732 -0.39477 -0.38629 -0.37916 -0.37550 -0.37263 -0.36803 -0.35208 -0.35140 -0.35078 -0.34809 -0.34243 -0.33929 -0.33253 -0.32419 -0.32308 -0.31946 -0.31688 -0.31172 -0.30609 -0.30316 -0.30221 -0.28968 -0.28516 -0.27680 -0.23984 -0.22780 -0.22493 -0.22432 -0.20171 -0.18768 -0.17799</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.07580 -0.04252 -0.03949 -0.03636 -0.02626 0.00808 0.02750 0.04633 0.06609 0.07278 0.08265 0.09066 0.09280 0.09817 0.10220 0.10650 0.11255 0.11288 0.12108 0.12507 0.12949 0.13087 0.14108 0.14439 0.14930 0.15199 0.15323 0.15664 0.16252 0.16647 0.16833 0.17293 0.17843 0.18481 0.18542 0.19190 0.19940 0.20329 0.20592 0.21371 0.21618 0.21765 0.22221 0.22475 0.23447 0.23805 0.24444 0.24809 0.25558 0.25846 0.26547 0.26957 0.27161 0.27399 0.28090 0.28611 0.29022 0.29715 0.30416 0.30965 0.31942 0.32386 0.32799 0.32961 0.33034 0.33938 0.34129 0.34407 0.34683 0.35465 0.35862 0.36088 0.36678 0.36908 0.37691 0.37712 0.38361 0.38947 0.39572 0.40166 0.40194 0.40706 0.41380 0.41958 0.42069 0.42192 0.43282 0.43575 0.44245 0.44557 0.44703 0.47086 0.47581 0.48080 0.48972 0.49042 0.49831 0.50606 0.51518 0.52183 0.53187 0.53953 0.54848 0.56159 0.58155 0.58680 0.60425 0.61101 0.61150 0.62277 0.62781 0.63719 0.64964 0.66145 0.66781 0.69829 0.70275 0.71848 0.72453 0.72983 0.74126 0.78140 0.79464 0.81598 0.82610 0.84221 0.84383 0.85269 0.86547 0.87817 0.88760 0.89109 0.89845 0.90351 0.91320 0.92271 0.92998 0.94912 0.94964 0.95543 0.97971 0.99886 1.01112 1.01856 1.02216 1.02919 1.05017 1.05684 1.06112 1.08240 1.09328 1.10037 1.10596 1.12160 1.13019 1.14006 1.15361 1.15797 1.16387 1.17716 1.18958 1.19296 1.22385 1.23750 1.25974 1.27500 1.27817 1.30819 1.32396 1.33389 1.34471 1.36717 1.39643 1.40995 1.50180 1.68735 1.72309 1.81310 1.85170 22.26926 22.36723 22.38803 22.52117 22.53661 22.55436 22.56242 22.57186 22.59386 22.60478 22.61511 22.63731 22.64690 22.65978 22.66647 22.68458 22.70364 22.72419 22.74601 22.77669 22.81111 41.50612 41.56337 41.57161 41.58926</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.289625 -0.244406 -0.192214 -0.376274 -0.187632 -0.546065 0.140439 0.097977 0.090875 0.470604 0.134981 0.180741 0.268944 -0.642493 -0.798163 -0.439293 -0.379236 -0.225486 -0.228169 -0.239346 -0.360618 -0.328147 0.401421 -0.778964 -0.788900 0.233030 0.256129 0.252081 0.243334 0.254389 0.232403 0.238986 0.233720 0.256208 0.227074 0.225805 0.228974 0.214637 0.213785 0.353205 0.235091 0.219352 0.224839 0.234589 0.226614 0.227048 0.227761</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O C 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="25">-0.289625 -0.244406 -0.192214 -0.023070 0.045398 -0.037855 0.140439 0.097977 0.090875 0.470604 0.134981 0.180741 0.268944 -0.399159 -0.072384 -0.205574 -0.123029 0.001588 -0.002364 -0.010372 0.067804 -0.093056 0.401421 -0.100184 -0.107477</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.95000249e+00 -1.04413859e+00 1.75445987e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.71304992e+02 1.00388928e+00 2.45993907e+02 -1.79439952e+00 1.43813756e+01 1.64564732e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.9990 -5.0441 -0.0004 0.0004 0.0009 4.7606 13.0983 21.0942 23.2235</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">12.5889 21.0353 23.2145 30.3575 34.2347 43.7853 64.4599 68.7070 83.4610 107.0620 117.1830 126.7633 152.1719 174.2424 182.6212 206.7123 222.9484 237.7070 252.8748 280.4947 293.9924 307.3783 320.6003 337.0156 367.4605 376.8219 397.1585 401.3489 414.4081 440.0616 452.7537 460.3867 485.7496 501.8154 530.5588 565.2747 583.6902 599.1398 607.5314 615.6456 643.9221 651.1886 673.8840 697.1572 706.2015 750.1116 770.6794 783.3591 804.4963 813.5271 846.1036 856.1901 869.1761 888.4218 915.0572 925.1856 947.7639 957.0690 979.5361 980.0224 987.7336 990.4018 991.8096 997.5877 1025.0853 1032.3979 1044.2543 1046.4166 1056.4504 1082.0139 1083.6092 1085.7965 1119.8775 1140.9128 1169.1335 1173.0774 1177.0174 1187.4328 1189.1612 1218.7979 1227.4403 1242.9853 1247.9602 1280.4977 1302.0346 1313.3773 1320.8326 1342.0786 1350.5141 1371.7530 1377.3047 1387.0238 1389.2823 1398.8708 1400.5664 1410.6187 1427.4578 1441.8685 1453.9374 1459.0312 1463.2958 1471.2329 1471.7743 1476.9210 1484.2731 1485.0757 1495.7797 1570.9774 1593.8997 1596.3811 1613.9314 1616.5158 1697.7586 2957.9886 2964.8113 2968.8201 2972.3735 2986.3343 2995.6311 3032.3534 3038.3414 3043.3823 3065.4760 3083.3509 3087.5790 3097.7885 3114.6994 3116.1783 3119.4082 3127.4594 3140.7336 3146.3544 3154.5375 3166.3429 3537.7833</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">3.1174 3.4817 2.0363 1.7225 3.5160 3.8365 5.5619 3.8672 4.1303 4.1172 1.0716 3.6628 2.3407 4.3740 1.6467 4.5009 6.0912 3.6654 3.9366 4.9007 4.8844 2.5388 3.4688 3.7764 4.4155 2.8093 1.2255 2.8325 3.8122 5.1576 4.5328 2.8079 4.2171 3.3870 2.8765 4.3431 4.6885 3.3131 5.6440 6.2126 4.2557 6.4506 5.2408 4.2469 1.7714 2.2653 1.8753 2.7988 3.2253 2.9758 2.7670 1.2545 2.5683 3.4719 4.8145 1.4759 1.3926 3.1599 1.3959 1.6608 2.3592 5.7240 1.2725 1.3195 2.4348 4.3371 1.6950 1.4883 2.8543 1.8508 1.7033 2.5328 4.4417 2.3727 1.3326 1.0546 1.5905 1.1111 1.3560 1.9323 1.9524 1.7027 1.4624 3.4345 1.6803 1.9055 1.5576 1.6211 1.6919 4.0560 1.7587 6.2078 1.3053 1.3704 1.2295 2.9092 1.1002 2.1391 1.0509 1.0785 1.0795 1.0502 1.1060 1.2032 1.2791 2.0190 2.4150 8.9276 6.6834 6.9009 7.8642 6.1302 6.3335 1.0595 1.0374 1.0836 1.0390 1.0409 1.0649 1.1014 1.0968 1.0961 1.0928 1.0971 1.0988 1.0959 1.0902 1.0873 1.0994 1.0867 1.0921 1.0901 1.0956 1.1008 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0003 0.0009 0.0006 0.0009 0.0024 0.0043 0.0136 0.0108 0.0170 0.0278 0.0087 0.0347 0.0319 0.0782 0.0324 0.1133 0.1784 0.1220 0.1483 0.2272 0.2487 0.1413 0.2101 0.2527 0.3513 0.2350 0.1139 0.2688 0.3857 0.5885 0.5474 0.3507 0.5863 0.5025 0.4771 0.8177 0.9411 0.7007 1.2274 1.3873 1.0396 1.6116 1.4022 1.2161 0.5205 0.7510 0.6562 1.0119 1.2299 1.1604 1.1671 0.5418 1.1432 1.6146 2.3752 0.7443 0.7370 1.7053 0.7891 0.9398 1.3561 3.3081 0.7375 0.7737 1.5074 2.7236 1.0890 0.9602 1.8770 1.2766 1.1784 1.7593 3.2820 1.8197 1.0732 0.8551 1.2982 0.9230 1.1298 1.6912 1.7331 1.5499 1.3419 3.3179 1.6783 1.9366 1.6010 1.7204 1.8182 4.4968 1.9656 7.0365 1.4844 1.5800 1.4210 3.4106 1.3208 2.6202 1.3089 1.3527 1.3619 1.3394 1.4116 1.5463 1.6602 2.6235 3.1835 12.9815 10.0039 10.3616 12.0690 9.4381 10.7559 5.4617 5.3728 5.6270 5.4082 5.4693 5.6305 5.9669 5.9656 5.9818 6.0503 6.1453 6.1718 6.1961 6.2317 6.2209 6.3028 6.2626 6.3472 6.3580 6.4237 6.5022 7.8583</array>
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         </module>
      </module>
   </module>
</module>
