<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-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="0.65637"
                        y3="-1.15815"
                        z3="-1.8216"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.35611"
                        y3="4.57569"
                        z3="0.39462"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.39145"
                        y3="2.6939"
                        z3="-0.51025"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.75115"
                        y3="-3.01389"
                        z3="-0.38456"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.02247"
                        y3="-1.50384"
                        z3="1.02934"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.20419"
                        y3="-0.93567"
                        z3="0.54856"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.08166"
                        y3="-0.07944"
                        z3="-0.72278"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.73433"
                        y3="-2.35356"
                        z3="0.23889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.13162"
                        y3="1.06141"
                        z3="-0.50259"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.73126"
                        y3="0.88907"
                        z3="-0.60329"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.12449"
                        y3="1.96893"
                        z3="-0.3244"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.1300"
                        y3="-0.41381"
                        z3="-1.02481"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.2050"
                        y3="-0.69861"
                        z3="-0.42839"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.64691"
                        y3="2.31771"
                        z3="-0.15535"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.65704"
                        y3="-3.20249"
                        z3="-0.44363"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.21391"
                        y3="-3.02736"
                        z3="1.53221"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.08588"
                        y3="0.3583"
                        z3="-0.14155"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.61614"
                        y3="1.77829"
                        z3="-0.35684"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.3708"
                        y3="3.22789"
                        z3="0.00446"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.76682"
                        y3="3.3814"
                        z3="0.07884"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.64788"
                        y3="-2.01513"
                        z3="-0.16979"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.36935"
                        y3="0.13866"
                        z3="0.34179"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.93587"
                        y3="-2.28343"
                        z3="0.32481"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.77866"
                        y3="-1.19462"
                        z3="0.56182"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.87162"
                        y3="-0.42856"
                        z3="1.27032"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.22147"
                        y3="-1.01521"
                        z3="1.05322"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.72796"
                        y3="-0.71238"
                        z3="-1.57538"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.08073"
                        y3="0.28252"
                        z3="-1.03471"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.60822"
                        y3="-2.26473"
                        z3="-0.45336"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.72042"
                        y3="2.48282"
                        z3="-0.06543"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.04693"
                        y3="-4.17487"
                        z3="-0.7550"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.2563"
                        y3="-2.70072"
                        z3="-1.33943"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.79579"
                        y3="-3.37898"
                        z3="0.2105"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.03076"
                        y3="-2.46857"
                        z3="1.99961"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.40658"
                        y3="-3.11245"
                        z3="2.2672"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.58037"
                        y3="-4.0406"
                        z3="1.33463"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.30914"
                        y3="4.05839"
                        z3="0.18594"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.03715"
                        y3="0.97814"
                        z3="0.52755"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.28518"
                        y3="-3.29341"
                        z3="0.51828"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.69224"
                        y3="5.29811"
                        z3="0.53844"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.13752"
                        y3="-3.91638"
                        z3="-0.21894"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.58679"
                        y3="-0.69819"
                        z3="1.17309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2002999999998</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/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,6,7,14,19,22,23,8,9,20,24,11,17,21,10,13,18,12,2,5,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1OO1OOCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s10;s1s10;s12;s9;s8;s8;s13;s3s11s17;s11;s2s14s19;s4s13;s17;s21;s5s22s23;s6;s6;s7;s7;s8;s14;s15;s15;s15;s16;s16;s16;s19;s22;s23;s2;s4;s5;/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-10390.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=000195787.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">000195787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 19 19 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">12 20 40 18 21 41 24 42 7 8 25 26 9 27 28 15 16 29 10 14 11 12 18 19 13 17 21 20 30 31 32 33 34 35 36 18 22 20 37 23 24 38 24 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2108 1.3687 0.9916 1.2095 1.3593 0.9956 1.3643 0.9941 1.5377 1.5451 1.1061 1.1076 1.5009 1.1192 1.1075 1.532 1.5351 1.1184 1.4145 1.4016 1.4058 1.4956 1.5041 1.3923 1.4896 1.4055 1.4129 1.4003 1.0899 1.0929 1.1022 1.0958 1.0945 1.0951 1.0954 1.5111 1.3889 1.4064 1.0886 1.4055 1.4119 1.0887 1.3971 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">20 21 24 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 15 15 16 7 7 10 9 9 11 10 10 18 1 1 10 12 12 17 9 9 20 8 8 8 31 31 32 8 8 8 34 34 35 13 13 18 3 3 11 11 11 20 2 2 14 4 4 13 17 17 24 21 21 24 5 5 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">40 41 42 8 25 26 25 26 26 9 27 28 27 28 28 15 16 29 16 29 29 10 14 14 11 12 12 18 19 19 10 13 13 17 21 21 20 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 22 22 11 17 17 20 37 37 14 19 19 13 23 23 24 38 38 24 39 39 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">112.3899 112.5663 112.5457 111.8773 109.4078 110.2429 110.1484 109.2591 105.7226 110.6345 109.8841 110.0583 109.9739 111.3417 104.7954 110.887 109.9447 108.6183 110.5966 108.525 108.1934 121.5743 119.0106 119.3944 119.6655 121.6155 118.7102 120.1355 121.6626 118.1962 123.111 122.3812 114.4567 119.9758 122.1643 117.8329 119.4226 121.2234 119.354 111.6587 111.4374 112.0844 107.6498 107.8877 105.8262 111.6439 111.6685 111.0102 107.6532 107.4326 107.206 118.8655 122.0919 119.0409 122.8517 122.0165 115.1075 117.665 120.4674 121.8651 115.5185 122.3316 122.1481 116.675 121.3227 121.9733 118.1268 120.2834 121.5833 117.6269 122.3397 120.0329 122.1217 115.5603 122.3166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">40 40 41 41 42 42 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 27 27 28 28 6 6 6 16 16 16 29 29 29 6 6 6 15 15 15 29 29 29 7 7 14 14 7 7 10 10 9 9 12 12 9 9 11 11 10 10 19 19 10 10 18 18 1 1 10 10 12 12 21 21 12 12 17 17 9 9 30 30 13 13 22 22 13 13 18 18 11 11 37 37 4 4 13 13 17 17 38 38 21 21 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">20 20 21 21 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 13 13 13 13 17 17 17 17 21 21 21 21 20 20 20 20 18 18 18 18 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">14 19 13 23 22 23 9 27 28 9 27 28 9 27 28 15 16 29 15 16 29 15 16 29 10 14 10 14 10 14 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11 12 11 12 20 30 20 30 18 19 18 19 1 13 1 13 3 17 3 17 20 37 20 37 17 21 17 21 18 22 18 22 4 23 4 23 2 19 2 19 3 11 3 11 24 38 24 38 2 14 2 14 24 39 24 39 5 23 5 23 5 22 5 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">179.2109 -1.2766 -177.6864 4.2366 1.0276 -179.3999 159.3803 37.7562 -77.1511 -78.275 160.1008 45.1935 37.583 -84.0411 161.0516 -73.3325 164.0499 45.8376 164.7468 42.1293 -76.0831 49.0283 -73.5892 168.1985 -81.735 96.6005 39.8362 -141.8283 155.5406 -26.124 174.5252 54.1006 -64.2914 -63.2362 176.3392 57.9471 55.2991 -65.1256 176.4824 -60.9819 59.5971 179.1723 176.2293 -63.1917 56.3835 57.4925 178.0715 -62.3533 176.8668 -4.2272 -1.4625 177.4436 -178.7033 1.3811 -0.3309 179.7535 -176.7468 2.3629 4.3153 -176.5749 -33.473 149.075 145.4432 -32.0088 -158.118 23.6445 22.7418 -155.4957 -1.3785 178.0524 177.7479 -2.8212 -145.3112 32.7563 32.1616 -149.771 -4.2768 176.1857 177.5732 -1.9643 5.4812 -176.4553 -176.4118 1.6516 -179.1542 1.3322 0.7629 -178.7506 158.1469 -23.5994 -22.3012 155.9525 0.8163 -178.2702 -178.7204 2.1931 -179.9642 -0.4837 0.6134 -179.9061 177.7664 -2.5191 -0.2079 179.5066 -179.7255 0.7309 -0.6515 179.805 179.4099 -1.0186 -0.3115 179.26</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 14123 LenP2D= 44602.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 2.12D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 35 out of a maximum of 241</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00113 0.00176 0.00273 0.00294 0.00379 0.00607 0.00915 0.01181 0.01484 0.01593 0.01692 0.01774 0.01788 0.01839 0.01954 0.02018 0.02040 0.02063 0.02071 0.02076 0.02083 0.02095 0.02106 0.02115 0.02119 0.02150 0.02611 0.03543 0.03619 0.03943 0.04233 0.04584 0.04782 0.04953 0.05172 0.05336 0.05418 0.05525 0.05545 0.05697 0.08314 0.09260 0.11520 0.12550 0.14917 0.15452 0.15625 0.15826 0.15920 0.15993 0.15996 0.16001 0.16002 0.16020 0.16069 0.16197 0.16243 0.16953 0.17544 0.19345 0.21606 0.23053 0.23424 0.23510 0.23641 0.23848 0.24049 0.24730 0.24897 0.24976 0.25008 0.25032 0.25175 0.25367 0.27765 0.28069 0.28829 0.29131 0.29650 0.30097 0.30949 0.31581 0.31734 0.32163 0.32665 0.32832 0.32965 0.33176 0.33631 0.34141 0.34208 0.34230 0.34317 0.34505 0.34811 0.34935 0.34979 0.35081 0.35310 0.37110 0.40001 0.41288 0.42618 0.43403 0.43785 0.44817 0.45224 0.45444 0.46175 0.46577 0.47501 0.48680 0.48784 0.49239 0.51499 0.52458 0.53555 0.62771 0.79237 0.99729</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.25473454D-08.</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">0.00091281 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000114 0.00000110</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">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 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 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:double" dictRef="g:lastval" size="231">2.40686 2.64372 1.87045 2.40759 2.62953 1.87518 2.64078 1.87002 2.94038 2.93394 2.09716 2.09098 2.87532 2.07956 2.09451 2.92545 2.92515 2.10209 2.72196 2.67283 2.70497 2.83895 2.81832 2.66746 2.82703 2.69971 2.71304 2.66723 2.06892 2.09069 2.08708 2.09002 2.09089 2.09224 2.09030 2.82551 2.66488 2.65925 2.07248 2.67297 2.66372 2.07134 2.66157 2.07157 1.94019 1.92560 1.93909 1.98361 1.89802 1.89811 1.90478 1.90196 1.87433 1.95689 1.89376 1.89088 1.93287 1.89430 1.89374 1.95540 1.91782 1.88526 1.92811 1.88997 1.88523 2.18220 2.03172 2.06924 2.06830 2.12761 2.08720 2.12271 2.12614 2.03430 2.11189 2.10760 2.06336 2.10692 2.13814 2.03757 2.12895 2.09022 2.06401 1.93292 1.95625 1.92746 1.88097 1.89049 1.87326 1.94466 1.92898 1.94053 1.88160 1.88524 1.88039 2.10557 2.13777 2.03981 2.11577 2.10655 2.06050 2.07921 2.06156 2.14240 2.03979 2.14925 2.09411 2.08496 2.08712 2.11096 2.08018 2.06075 2.14226 2.10090 2.11299 2.06929 2.14956 2.03488 2.09873 3.13833 0.00649 -3.11120 0.01276 -0.00594 -3.14153 -3.09536 1.04747 -1.00527 -0.96999 -3.11034 1.12010 1.06599 -1.07436 -3.12711 -1.13390 2.99896 0.94626 3.02767 0.87735 -1.17536 0.98579 -1.16453 3.06595 -1.54055 1.59282 0.57748 -2.57234 2.65455 -0.49526 -3.09580 1.08610 -1.00164 -0.95129 -3.05257 1.14286 1.11000 -0.99128 -3.07902 -1.01318 1.07849 -3.11725 3.10374 -1.08777 0.99968 1.03954 3.13121 -1.06453 -3.14106 0.01465 0.00892 -3.11856 -3.11799 0.02160 0.01594 -3.12766 3.10520 -0.02707 -0.05018 3.10074 0.20526 -2.96389 -2.92206 0.19197 3.08429 -0.08574 -0.06617 3.04699 0.02006 -3.12879 -3.11266 0.02168 2.91237 -0.19199 -0.20174 2.97709 0.06713 -3.08201 -3.10962 0.02441 -0.07241 3.08706 3.10503 -0.01868 3.12759 -0.02343 -0.01203 3.12014 -3.09252 0.07735 0.05621 -3.05710 -0.01237 3.13180 3.12194 -0.01708 3.13676 0.00521 0.00277 -3.12878 -3.12234 0.01678 0.00135 3.14047 3.14155 -0.00625 -0.00275 3.13264 -3.13579 0.01161 0.00821 -3.12757</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="231">2.40694 2.64374 1.87044 2.40769 2.62949 1.87521 2.64082 1.87001 2.94041 2.93391 2.09719 2.09096 2.87526 2.07957 2.09454 2.92537 2.92513 2.10211 2.72192 2.67283 2.70496 2.83894 2.81828 2.66744 2.82695 2.69970 2.71300 2.66726 2.06894 2.09072 2.08711 2.09005 2.09089 2.09227 2.09032 2.82545 2.66488 2.65928 2.07249 2.67291 2.66373 2.07134 2.66156 2.07159 1.94011 1.92530 1.93903 1.98363 1.89800 1.89793 1.90482 1.90193 1.87452 1.95708 1.89356 1.89091 1.93274 1.89421 1.89395 1.95547 1.91764 1.88535 1.92813 1.89006 1.88514 2.18222 2.03165 2.06928 2.06824 2.12754 2.08732 2.12268 2.12618 2.03429 2.11196 2.10760 2.06329 2.10700 2.13814 2.03750 2.12895 2.09017 2.06405 1.93287 1.95628 1.92746 1.88094 1.89052 1.87330 1.94465 1.92897 1.94053 1.88160 1.88526 1.88040 2.10561 2.13782 2.03973 2.11578 2.10656 2.06048 2.07922 2.06151 2.14244 2.03981 2.14928 2.09405 2.08525 2.08680 2.11100 2.08018 2.06069 2.14230 2.10095 2.11290 2.06933 2.14963 2.03488 2.09866 3.13827 0.00640 -3.11082 0.01323 -0.00596 -3.14156 -3.09491 1.04811 -1.00480 -0.96949 -3.10966 1.12062 1.06660 -1.07357 -3.12648 -1.13408 2.99883 0.94628 3.02748 0.87721 -1.17534 0.98536 -1.16490 3.06573 -1.53915 1.59387 0.57865 -2.57151 2.65586 -0.49431 -3.09569 1.08628 -1.00153 -0.95135 -3.05257 1.14281 1.10990 -0.99132 -3.07913 -1.01316 1.07848 -3.11725 3.10378 -1.08776 0.99969 1.03952 3.13117 -1.06457 -3.14134 0.01393 0.00900 -3.11892 -3.11763 0.02176 0.01597 -3.12782 3.10489 -0.02718 -0.05006 3.10105 0.20514 -2.96404 -2.92263 0.19138 3.08443 -0.08566 -0.06621 3.04689 0.02008 -3.12876 -3.11245 0.02190 2.91322 -0.19170 -0.20086 2.97741 0.06646 -3.08272 -3.10977 0.02424 -0.07161 3.08777 3.10528 -0.01852 3.12743 -0.02356 -0.01199 3.12020 -3.09238 0.07756 0.05638 -3.05687 -0.01234 3.13178 3.12194 -0.01712 3.13688 0.00531 0.00289 -3.12869 -3.12245 0.01660 0.00134 3.14039 -3.14150 -0.00612 -0.00257 3.13282 -3.13593 0.01147 0.00814 -3.12765</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000069 0.000012 0.003891 0.000913</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">-1.319486e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 19 19 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">12 20 40 18 21 41 24 42 7 8 25 26 9 27 28 15 16 29 10 14 11 12 18 19 13 17 21 20 30 31 32 33 34 35 36 18 22 20 37 23 24 38 24 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2737 1.399 0.9898 1.274 1.3915 0.9923 1.3974 0.9896 1.556 1.5526 1.1098 1.1065 1.5216 1.1005 1.1084 1.5481 1.5479 1.1124 1.4404 1.4144 1.4314 1.5023 1.4914 1.4116 1.496 1.4286 1.4357 1.4114 1.0948 1.1063 1.1044 1.106 1.1064 1.1072 1.1061 1.4952 1.4102 1.4072 1.0967 1.4145 1.4096 1.0961 1.4084 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">20 21 24 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 15 15 16 7 7 10 9 9 11 10 10 18 1 1 10 12 12 17 9 9 20 8 8 8 31 31 32 8 8 8 34 34 35 13 13 18 3 3 11 11 11 20 2 2 14 4 4 13 17 17 24 21 21 24 5 5 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">40 41 42 8 25 26 25 26 26 9 27 28 27 28 28 15 16 29 16 29 29 10 14 14 11 12 12 18 19 19 10 13 13 17 21 21 20 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 22 22 11 17 17 20 37 37 14 19 19 13 23 23 24 38 38 24 39 39 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">111.1645 110.3287 111.1017 113.6526 108.7486 108.7538 109.1357 108.9743 107.391 112.1218 108.5045 108.3395 110.7453 108.5356 108.5031 112.036 109.8829 108.0173 110.4727 108.2875 108.0156 125.0308 116.4091 118.5585 118.5046 121.9028 119.5877 121.6223 121.8189 116.5568 121.0026 120.7567 118.2216 120.7174 122.5065 116.7439 121.9799 119.7607 118.2593 110.7483 112.0848 110.4351 107.7719 108.3172 107.3301 111.4208 110.5227 111.1839 107.8078 108.0161 107.7385 120.6406 122.4854 116.8727 121.2249 120.6967 118.0581 119.1297 118.1185 122.7503 116.8713 123.1429 119.9835 119.4596 119.5834 120.9491 119.1853 118.0723 122.7422 120.3729 121.0655 118.5615 123.1607 116.5899 120.2485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">40 40 41 41 42 42 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 27 27 28 28 6 6 6 16 16 16 29 29 29 6 6 6 15 15 15 29 29 29 7 7 14 14 7 7 10 10 9 9 12 12 9 9 11 11 10 10 19 19 10 10 18 18 1 1 10 10 12 12 21 21 12 12 17 17 9 9 30 30 13 13 22 22 13 13 18 18 11 11 37 37 4 4 13 13 17 17 38 38 21 21 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">20 20 21 21 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 13 13 13 13 17 17 17 17 21 21 21 21 20 20 20 20 18 18 18 18 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">14 19 13 23 22 23 9 27 28 9 27 28 9 27 28 15 16 29 15 16 29 15 16 29 10 14 10 14 10 14 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11 12 11 12 20 30 20 30 18 19 18 19 1 13 1 13 3 17 3 17 20 37 20 37 17 21 17 21 18 22 18 22 4 23 4 23 2 19 2 19 3 11 3 11 24 38 24 38 2 14 2 14 24 39 24 39 5 23 5 23 5 22 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">179.813 0.3717 -178.2585 0.7311 -0.3401 -179.9966 -177.3512 60.0157 -57.598 -55.5762 -178.2092 64.1771 61.0766 -61.5565 -179.1702 -64.9676 171.828 54.2166 173.4727 50.2683 -67.3431 56.4817 -66.7227 175.6659 -88.2668 91.262 33.0872 -147.384 152.0946 -28.3766 -177.3763 62.2292 -57.3899 -54.5051 -174.8997 65.4813 63.5986 -56.796 -176.415 -58.051 61.7928 -178.6052 177.8314 -62.3248 57.2772 59.5614 179.4052 -60.9928 -179.9696 0.8393 0.5109 -178.6802 -178.6476 1.2374 0.9131 -179.2019 177.9146 -1.5509 -2.8751 177.6594 11.7606 -169.8183 -167.422 10.9992 176.7167 -4.9128 -3.7911 174.5795 1.1491 -179.2664 -178.3421 1.2424 166.8663 -11.0001 -11.5589 170.5748 3.8465 -176.5863 -178.1684 1.3989 -4.1488 176.8757 177.9051 -1.0704 179.1974 -1.3427 -0.6892 178.7707 -177.1884 4.4321 3.2209 -175.1587 -0.7088 179.4389 178.8737 -0.9785 179.7233 0.2987 0.159 -179.2656 -178.8971 0.9616 0.0771 179.9358 -180.0024 -0.358 -0.1574 179.487 -179.6675 0.6654 0.4703</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.656365"
                                 y3="-1.158153"
                                 z3="-1.821601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.356114"
                                 y3="4.575692"
                                 z3="0.394616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.391454"
                                 y3="2.693896"
                                 z3="-0.510254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.751153"
                                 y3="-3.013886"
                                 z3="-0.384556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.022467"
                                 y3="-1.503835"
                                 z3="1.029337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.204195"
                                 y3="-0.935666"
                                 z3="0.54856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.08166"
                                 y3="-0.079437"
                                 z3="-0.722784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.734329"
                                 y3="-2.353563"
                                 z3="0.238887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.131623"
                                 y3="1.061411"
                                 z3="-0.502589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.731263"
                                 y3="0.88907"
                                 z3="-0.603286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.124486"
                                 y3="1.968933"
                                 z3="-0.3244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.129997"
                                 y3="-0.413811"
                                 z3="-1.02481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.204995"
                                 y3="-0.698614"
                                 z3="-0.428386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.64691"
                                 y3="2.317712"
                                 z3="-0.155347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.657042"
                                 y3="-3.202489"
                                 z3="-0.443633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.213905"
                                 y3="-3.027362"
                                 z3="1.532206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.085882"
                                 y3="0.358295"
                                 z3="-0.141545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.616141"
                                 y3="1.778286"
                                 z3="-0.35684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.370801"
                                 y3="3.227893"
                                 z3="0.004455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.766816"
                                 y3="3.381397"
                                 z3="0.07884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.647879"
                                 y3="-2.015127"
                                 z3="-0.169788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.369352"
                                 y3="0.138664"
                                 z3="0.341792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.935871"
                                 y3="-2.283429"
                                 z3="0.324809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.778661"
                                 y3="-1.194618"
                                 z3="0.561816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.871617"
                                 y3="-0.428563"
                                 z3="1.270316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.221472"
                                 y3="-1.015207"
                                 z3="1.053215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.727964"
                                 y3="-0.712377"
                                 z3="-1.575379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.080735"
                                 y3="0.282521"
                                 z3="-1.034706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.608224"
                                 y3="-2.264729"
                                 z3="-0.453363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.720423"
                                 y3="2.482822"
                                 z3="-0.065427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.046931"
                                 y3="-4.174872"
                                 z3="-0.755002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.256299"
                                 y3="-2.700715"
                                 z3="-1.339431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.79579"
                                 y3="-3.378975"
                                 z3="0.210502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.030761"
                                 y3="-2.468571"
                                 z3="1.999612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.406576"
                                 y3="-3.112453"
                                 z3="2.267195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.580365"
                                 y3="-4.040603"
                                 z3="1.334627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.309141"
                                 y3="4.058388"
                                 z3="0.185935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.037153"
                                 y3="0.978142"
                                 z3="0.527546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.285181"
                                 y3="-3.293415"
                                 z3="0.518277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.69224"
                                 y3="5.29811"
                                 z3="0.538436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.137515"
                                 y3="-3.916379"
                                 z3="-0.21894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.586789"
                                 y3="-0.698185"
                                 z3="1.173089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2002999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,6,7,14,19,22,23,8,9,20,24,11,17,21,10,13,18,12,2,5,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1OO1OOCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s10;s1s10;s12;s9;s8;s8;s13;s3s11s17;s11;s2s14s19;s4s13;s17;s21;s5s22s23;s6;s6;s7;s7;s8;s14;s15;s15;s15;s16;s16;s16;s19;s22;s23;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.377911 0.000000 5.084006 5.186458 0.000000 2.736777 8.237956 5.940132 0.000000 6.363684 9.581596 5.187824 4.745890 0.000000 3.486919 5.578352 6.753228 4.564480 8.260262 0.000000 2.872818 4.842027 6.139342 4.838992 8.412830 1.537680 0.000000 3.892105 7.066704 7.972658 4.576490 8.833364 1.545112 2.553906 0.000000 2.973658 3.633943 4.808668 4.993233 7.752954 2.498728 1.500863 3.844542 0.000000 2.383490 4.150558 3.607965 4.180725 6.441806 3.282043 2.544927 4.499148 1.414514 0.000000 3.553872 3.669544 2.387312 5.022431 6.154912 4.503207 3.825428 5.821659 2.438314 1.405769 0.000000 1.210778 5.644954 4.034889 2.818996 5.652925 3.492638 2.985857 4.283781 2.540768 1.495561 2.496559 0.000000 2.369997 6.416941 3.594929 2.359741 4.164905 4.522342 4.341136 5.251765 3.773091 2.510065 2.879951 1.489644 0.000000 4.338238 2.342113 5.064838 6.326556 8.650262 3.374984 2.501463 4.812350 1.401567 2.431331 2.798368 3.814713 4.899994 0.000000 3.175030 7.829005 7.762674 3.413921 8.001870 2.534228 3.164124 1.532011 4.296555 4.524928 5.873221 3.807945 4.602711 5.527733 0.000000 5.234315 7.908978 8.974141 5.322214 9.374678 2.522353 3.880363 1.535146 5.019398 5.659290 6.872524 5.481540 6.215422 5.820062 2.521593 0.000000 3.555576 6.148596 2.384188 3.634854 3.669063 5.489581 5.218519 6.432244 4.290929 2.903659 2.544536 2.507274 1.405452 5.122385 5.938499 7.345164 0.000000 3.991551 4.916195 1.209540 4.869690 4.929185 5.605437 5.065016 6.786354 3.818493 2.522250 1.504139 2.881054 2.511811 4.301765 6.563212 7.787951 1.511087 0.000000 4.759562 2.431102 2.860093 6.353732 7.247549 5.065510 4.337749 6.520807 2.837469 2.443230 1.392277 3.792015 4.252992 2.456550 6.839407 7.498779 3.780370 2.485927 0.000000 5.045026 1.368695 4.255690 6.888726 8.418034 4.574246 3.787979 6.065187 2.419396 2.783767 2.394719 4.277946 5.073010 1.400298 6.664311 7.012326 4.902142 3.768843 1.406398 0.000000 2.961829 7.732361 4.779510 1.359324 3.617619 5.022338 5.140159 5.408301 4.884719 3.779232 4.268181 2.540889 1.412878 6.100731 4.474055 6.187238 2.413664 3.798155 5.620915 6.390965 0.000000 4.750621 7.243685 2.865568 4.161865 2.429673 6.663967 6.541899 7.528882 5.641380 4.274497 3.784554 3.797140 2.445128 6.418006 6.935245 8.303409 1.388938 2.500039 4.862703 6.079859 2.804282 0.000000 4.333299 8.663574 5.076168 2.410344 2.336238 6.290226 6.493513 6.671122 6.127972 4.937001 5.138866 3.836208 2.464726 7.250413 5.719777 7.289070 2.814014 4.324796 6.435167 7.366547 1.405537 2.460636 0.000000 5.035024 8.423770 4.265468 3.656660 1.364274 6.987668 7.068085 7.608709 6.415145 5.102806 4.913902 4.290064 2.801835 7.357904 6.816212 8.257222 2.402448 3.789272 6.089933 7.205935 2.397647 1.411944 1.397132 0.000000 4.519967 5.301525 7.221235 5.549099 8.962087 1.106136 2.172181 2.188223 2.896687 3.886948 4.925439 4.389481 5.360084 3.327829 3.479580 2.634294 6.172867 6.134599 5.218025 4.512826 5.920804 7.322263 7.118736 7.721112 0.000000 3.276364 5.631166 6.122170 3.859845 7.260439 1.107587 2.183978 2.177857 2.596332 2.931039 4.038123 3.009009 3.746472 3.570710 2.685978 2.871931 4.676244 4.951680 4.746449 4.526173 4.179408 5.752813 5.360704 6.022894 1.764727 0.000000 2.133275 5.655336 6.240643 4.338117 8.214629 2.188098 1.119210 2.645340 2.157041 2.737958 4.109847 2.672396 4.096822 3.347312 2.736154 4.150212 5.135692 5.153590 4.855700 4.518764 4.777117 6.448029 6.177212 6.865590 3.080012 2.694021 0.000000 3.797506 4.842375 6.926688 5.885247 9.503664 2.181521 1.107456 2.948046 2.165377 3.431179 4.586110 4.011646 5.410101 2.640290 3.810717 4.190716 6.231424 5.928846 4.849606 4.024579 6.232519 7.577548 7.593757 8.154810 2.421259 3.082267 1.764125 0.000000 4.325942 7.251374 8.578269 5.411921 9.773821 2.177511 2.679270 1.118389 4.147190 4.999975 6.351305 4.879238 6.020536 4.993429 2.164856 2.163234 7.196426 7.422803 6.952284 6.343152 6.267499 8.369605 7.584146 8.515607 2.623960 3.086692 2.684044 2.665462 0.000000 5.072405 2.540292 6.131677 7.092999 9.671094 3.511343 2.721269 4.845969 2.176191 3.429929 3.887734 4.711906 5.874778 1.089852 5.796256 5.758306 6.183250 5.390752 3.432198 2.155187 7.004363 7.478356 8.196077 8.375754 3.206748 3.966664 3.670726 2.431183 4.845403 0.000000 3.994125 8.852752 8.764468 3.988804 8.685245 3.495205 4.095709 2.185749 5.321669 5.570354 6.927456 4.767272 5.501811 6.532477 1.092929 2.812459 6.875442 7.572507 7.908184 7.709163 5.200790 7.808856 6.366904 7.563374 4.337839 3.732896 3.572622 4.584249 2.485411 6.727109 0.000000 2.274154 7.480841 7.168750 3.170904 7.747517 2.752892 2.816482 2.190017 3.856091 3.969156 5.338917 3.138483 4.101093 5.171000 1.102192 3.490733 5.444907 6.001894 6.364709 6.264437 4.132881 6.522004 5.468313 6.504138 3.818731 2.926928 2.057092 3.510145 2.550833 5.534962 1.771947 0.000000 3.218662 7.976502 7.411630 2.640891 7.118656 2.840360 3.662163 2.193219 4.509802 4.473441 5.707337 3.618433 4.073969 5.771524 1.095808 2.778095 5.399861 6.209709 6.761934 6.761716 3.723380 6.250577 4.858179 5.997445 3.759946 2.545343 3.342015 4.492001 3.097103 6.175841 1.769464 1.753396 0.000000 5.954343 7.703985 9.382951 6.277910 10.145913 2.791360 4.113198 2.189547 5.208338 6.044379 7.188118 6.114463 6.921891 5.764989 3.484627 1.094518 7.951247 8.232252 7.625325 6.968847 7.036771 8.950304 8.142878 9.016437 2.457055 3.301521 4.600832 4.204538 2.497434 5.522469 3.799335 4.347498 3.807202 0.000000 5.301057 7.982330 8.662855 4.932363 8.669989 2.780839 4.271385 2.190290 5.168980 5.604386 6.708595 5.371772 5.861686 5.994372 2.813982 1.095093 6.929301 7.485491 7.384843 7.046119 5.717563 7.758230 6.684817 7.629813 2.900568 2.697528 4.581076 4.783606 3.092577 6.070151 3.223624 3.807941 2.625957 1.767530 0.000000 5.802419 8.948265 9.867285 5.695158 9.936940 3.486026 4.708492 2.182321 5.949979 6.547730 7.810411 6.206959 6.909956 6.810759 2.750239 1.095440 8.122083 8.667019 8.504165 8.036115 6.719884 9.036039 7.784677 8.863982 3.681480 3.846634 4.793393 4.955075 2.520201 6.727163 2.595380 3.787766 3.074942 1.765318 1.763215 0.000000 5.672275 2.723001 2.585062 7.109001 7.339284 6.116829 5.426315 7.580605 3.925973 3.427811 2.158787 4.653956 4.879448 3.447414 7.868604 8.513416 4.117613 2.683602 1.088567 2.186180 6.229474 4.975281 6.865686 6.306578 6.227949 5.735638 5.923380 5.917613 8.035608 4.333933 8.940646 7.388755 7.729535 8.625843 8.340213 9.529975 0.000000 5.666689 7.337159 2.594064 5.250335 2.717140 7.490008 7.304745 8.460468 6.254751 4.901480 4.125099 4.659665 3.427307 6.851094 7.951925 9.226774 2.153915 2.698827 4.976451 6.297859 3.892886 1.088662 3.448445 2.188351 8.067166 6.589397 7.283334 8.296061 9.285523 7.924372 8.853402 7.525100 7.287538 9.811925 8.669974 10.005039 4.847957 0.000000 5.056694 9.683096 6.140400 2.704541 2.545966 6.904484 7.239237 7.087658 7.024845 5.906175 6.196160 4.726169 3.457794 8.193181 6.020262 7.571996 3.899829 5.410515 7.493843 8.382654 2.188198 3.437644 1.086057 2.156471 7.745495 5.983278 6.870449 8.334014 8.019234 9.098577 6.518731 5.874553 5.091003 8.487026 6.918892 7.943018 7.938279 4.337251 0.000000 6.951701 0.991615 4.955627 8.712713 9.570514 6.414521 5.695540 7.925147 4.384793 4.654744 3.889524 6.124572 6.729741 3.205542 8.611358 8.755562 6.256065 4.912847 2.513391 1.972455 8.071023 7.230371 8.885088 8.490396 6.170909 6.356340 6.454990 5.773718 8.165976 3.521935 9.656374 8.235639 8.683897 8.579166 8.755862 9.807484 2.380482 7.175527 9.929221 0.000000 3.659828 9.203106 6.734461 0.995589 4.740403 5.322044 5.725157 5.136815 5.962056 5.170338 5.972792 3.811036 3.225280 7.293134 3.867659 5.700400 4.379295 5.716407 7.305172 7.860111 1.969174 4.662498 2.489231 3.872107 6.282845 4.617139 5.200720 6.747323 5.983011 8.035727 4.226555 3.775091 3.012889 6.713103 5.241748 5.926479 8.027891 5.737724 2.354579 9.668916 0.000000 6.939504 9.566060 4.954798 5.583198 0.994080 8.816339 8.894897 9.512952 8.091845 6.752234 6.260411 6.131335 4.665280 8.868719 8.766189 10.080061 3.885970 4.923377 7.229984 8.480323 4.364936 2.511652 3.203115 1.972163 9.462748 7.815613 8.757248 9.964796 10.442112 9.913472 9.505052 8.475666 7.913007 10.795822 9.375840 10.703685 7.173077 2.372376 3.530070 9.452122 5.664853 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2736383 0.2079841 0.1283228</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-9.99916 -9.99273 -9.99230 -9.98812 -9.98066 -9.93420 -9.92751 -9.92494 -9.92335 -9.92155 -9.92035 -9.91723 -9.91605 -9.90936 -9.88732 -9.88333 -9.88218 -9.86661 -9.85308 -1.00651 -1.00423 -0.99608 -0.99457 -0.97949 -0.81325 -0.80089 -0.74055 -0.73090 -0.70836 -0.70461 -0.69515 -0.65213 -0.62534 -0.61334 -0.59884 -0.58733 -0.58474 -0.55748 -0.55111 -0.52992 -0.49451 -0.48913 -0.48254 -0.47279 -0.47107 -0.45290 -0.44419 -0.42150 -0.41544 -0.40921 -0.40002 -0.39254 -0.39143 -0.38765 -0.37999 -0.37617 -0.37128 -0.36916 -0.36393 -0.36244 -0.35459 -0.34804 -0.33332 -0.33148 -0.32866 -0.32348 -0.31767 -0.31498 -0.30611 -0.29730 -0.29271 -0.28413 -0.26934 -0.26512 -0.26360 -0.23395 -0.23137 -0.21981 -0.21507 -0.20580 -0.19655</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.11806 -0.07669 -0.04414 -0.03170 -0.00236 0.01095 0.01429 0.01761 0.02273 0.08394 0.09411 0.09593 0.09836 0.11022 0.11633 0.12300 0.12656 0.13650 0.13898 0.14411 0.15421 0.16030 0.16569 0.17132 0.17517 0.17966 0.18203 0.18617 0.19342 0.19655 0.19957 0.20425 0.20721 0.21501 0.21965 0.22169 0.23639 0.23744 0.24402 0.24873 0.25425 0.26470 0.26775 0.27120 0.27490 0.27888 0.28772 0.29044 0.29240 0.29650 0.30642 0.30963 0.31905 0.32257 0.32983 0.33244 0.33539 0.33971 0.34588 0.35006 0.35421 0.35516 0.36009 0.36820 0.37868 0.37943 0.38120 0.39526 0.39545 0.39726 0.40257 0.40586 0.41581 0.41776 0.42636 0.43387 0.43891 0.45060 0.46350 0.46812 0.47508 0.48238 0.48475 0.49770 0.50428 0.50948 0.51449 0.52216 0.52688 0.54061 0.55568 0.56388 0.57593 0.59010 0.59257 0.59712 0.60857 0.61596 0.62314 0.64524 0.64973 0.65420 0.66923 0.67469 0.69052 0.70432 0.70625 0.70916 0.71695 0.73064 0.75997 0.76213 0.77638 0.78768 0.80509 0.81941 0.82711 0.84010 0.85766 0.86097 0.86951 0.88594 0.88914 0.92115 0.92978 0.93710 0.93984 0.96279 0.97376 0.98977 1.00102 1.00970 1.01794 1.03241 1.03991 1.06227 1.06689 1.06842 1.08264 1.09476 1.10392 1.11002 1.12038 1.13347 1.13661 1.14898 1.15960 1.18049 1.19031 1.21101 1.23831 1.25117 1.26979 1.28593 1.29943 1.32705 1.36084 1.36981 1.38648 1.39489 1.49899 1.66653 1.69706 1.71773 1.74899 1.79605 22.25388 22.41329 22.49552 22.53039 22.53956 22.57453 22.61545 22.63061 22.64136 22.64915 22.66925 22.68977 22.69724 22.70557 22.71073 22.72767 22.74000 22.80011 22.82766 41.49436 41.51122 41.52206 41.54627 41.58893</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             dictRef="g:totaloccup"
                             rows="276">1.13243 0.85918 0.97155 0.86191 1.22544 1.17526 1.00897 0.34186 0.29490 0.27168 1.13226 0.85947 0.94711 0.88880 1.18025 1.00335 1.28971 0.39482 0.21758 0.50466 1.13244 0.85922 0.97286 0.84731 1.24561 1.19703 0.96385 0.31604 0.27922 0.33344 1.13226 0.85943 0.94768 0.89791 1.18478 0.98925 1.29820 0.40426 0.18886 0.49629 1.13225 0.85948 0.94660 0.88782 1.03547 1.16553 1.27449 0.25437 0.37156 0.48916 1.17432 0.81414 0.72664 0.62787 0.91604 0.86896 0.86727 0.21761 0.08606 0.12028 1.17419 0.81411 0.71488 0.72553 0.90111 0.89384 0.90356 0.20156 0.14593 0.15274 1.17434 0.81417 0.72585 0.53631 0.88328 0.85460 0.87167 0.09033 0.02227 0.03410 1.17441 0.81372 0.76007 0.38826 0.91995 0.92051 0.74172 -0.30979 -0.11293 0.17430 1.17424 0.81365 0.74317 0.51106 0.92361 0.90165 0.81843 -0.08102 -0.03316 0.17616 1.17431 0.81369 0.75108 0.45666 0.90916 0.92964 0.78845 -0.16039 -0.18187 0.20439 1.17444 0.81362 0.78053 0.37793 0.87948 0.87127 0.78486 0.17313 0.16671 0.11091 1.17420 0.81375 0.74367 0.45986 0.90860 0.90563 0.84442 -0.04695 -0.07324 0.17991 1.17430 0.81396 0.74872 0.57450 0.94360 0.90882 0.79754 0.25535 0.15873 0.23923 1.17421 0.81428 0.72414 0.70475 0.89848 0.90307 0.92335 0.13493 0.19795 0.23911 1.17424 0.81427 0.72677 0.68610 0.91630 0.91287 0.88764 0.23095 0.22246 0.16645 1.17433 0.81369 0.75301 0.46806 0.91743 0.91339 0.78908 -0.15255 -0.21124 0.17020 1.17449 0.81359 0.78424 0.39706 0.92266 0.90033 0.69325 0.21530 0.17842 0.17727 1.17424 0.81397 0.73967 0.60015 0.91385 0.93467 0.81599 0.14265 0.25159 0.25953 1.17443 0.81391 0.77938 0.28431 0.94466 0.80805 0.79529 -0.09016 -0.02899 0.17593 1.17441 0.81375 0.77581 0.31220 0.87288 0.86507 0.81223 0.02617 -0.04713 0.16120 1.17422 0.81400 0.73793 0.58408 0.92016 0.91507 0.83502 0.25372 0.15591 0.26190 1.17421 0.81408 0.73912 0.55998 0.89687 0.93179 0.84930 0.14605 0.22528 0.25457 1.17444 0.81394 0.78072 0.28133 0.78376 0.96815 0.79323 -0.01349 -0.12523 0.15914 0.51617 0.27501 0.51502 0.26885 0.50025 0.23553 0.51505 0.26342 0.51478 0.29043 0.51262 0.21161 0.51734 0.28099 0.51027 0.23206 0.51358 0.28065 0.51679 0.26833 0.51529 0.27471 0.51578 0.26846 0.51211 0.20647 0.51124 0.20677 0.51098 0.22844 0.48093 0.15509 0.47835 0.15414 0.47811 0.15306</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0466 -0.2304 3.0172</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6531</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.3654 -123.0614 -147.1282</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4924 -4.9979 2.2919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8196 10.1236 -13.9432 4.4924 -4.9979 2.2919</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-163.5310 40.4662 36.1097 -40.8343 0.6957 29.0567 -37.9340 18.7766 32.0033 -13.2249</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5386.2142 -3510.0518 -620.1850 -199.0673 -155.5947 137.5434 207.3738 31.5904 91.9875 -1948.5689 -1107.2368 -872.7970 94.7428 1.2038 -16.6079</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.48747"
                                 y3="-1.804807"
                                 z3="-0.204299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.449355"
                                 y3="4.392443"
                                 z3="-0.011056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.349576"
                                 y3="2.797172"
                                 z3="0.716181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.783064"
                                 y3="-3.116817"
                                 z3="-0.662998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.916042"
                                 y3="-0.834416"
                                 z3="0.263849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.467746"
                                 y3="-1.06424"
                                 z3="0.49734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.855286"
                                 y3="-0.412757"
                                 z3="-0.776055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.475813"
                                 y3="-2.204413"
                                 z3="0.190271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.923057"
                                 y3="0.741124"
                                 z3="-0.43748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.514373"
                                 y3="0.613453"
                                 z3="-0.16534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.232642"
                                 y3="1.796119"
                                 z3="0.138304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.178464"
                                 y3="-0.719517"
                                 z3="-0.174825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.673012"
                                 y3="-0.740442"
                                 z3="-0.112406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.508571"
                                 y3="2.02745"
                                 z3="-0.382051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.794053"
                                 y3="-3.413463"
                                 z3="-0.495265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.181511"
                                 y3="-2.648575"
                                 z3="1.494411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.407041"
                                 y3="0.444868"
                                 z3="0.199382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.702628"
                                 y3="1.750478"
                                 z3="0.385911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.379961"
                                 y3="3.065899"
                                 z3="0.208077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.758654"
                                 y3="3.1765"
                                 z3="-0.051201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.436901"
                                 y3="-1.939273"
                                 z3="-0.313533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.810464"
                                 y3="0.45238"
                                 z3="0.337214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.845295"
                                 y3="-1.934973"
                                 z3="-0.182562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.526171"
                                 y3="-0.747113"
                                 z3="0.147749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.978227"
                                 y3="-0.277232"
                                 z3="1.090314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.647098"
                                 y3="-1.467684"
                                 z3="1.120323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.322799"
                                 y3="-1.190179"
                                 z3="-1.344453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.683553"
                                 y3="-0.024553"
                                 z3="-1.40195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.249941"
                                 y3="-1.802559"
                                 z3="-0.500106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.574931"
                                 y3="2.148938"
                                 z3="-0.598299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.520879"
                                 y3="-4.230798"
                                 z3="-0.661667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.358969"
                                 y3="-3.144761"
                                 z3="-1.474185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.972409"
                                 y3="-3.801937"
                                 z3="0.134976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.707054"
                                 y3="-1.803233"
                                 z3="1.977561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.444543"
                                 y3="-3.047232"
                                 z3="2.218132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.923678"
                                 y3="-3.444461"
                                 z3="1.296184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.248004"
                                 y3="3.929742"
                                 z3="0.457486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.299164"
                                 y3="1.401209"
                                 z3="0.586901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.430537"
                                 y3="-2.848994"
                                 z3="-0.336729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.844491"
                                 y3="5.139385"
                                 z3="0.225415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.439244"
                                 y3="-3.849459"
                                 z3="-0.794648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.309876"
                                 y3="0.042927"
                                 z3="0.497126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2002999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,6,7,14,19,22,23,8,9,20,24,11,17,21,10,13,18,12,2,5,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1OO1OOCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s10;s1s10;s12;s9;s8;s8;s13;s3s11s17;s11;s2s14s19;s4s13;s17;s21;s5s22s23;s6;s6;s7;s7;s8;s14;s15;s15;s15;s16;s16;s16;s19;s22;s23;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.503249 0.000000 5.484007 5.109159 0.000000 2.662161 8.644501 6.099045 0.000000 6.493519 9.867903 5.110061 4.811436 0.000000 3.150044 5.574135 6.985673 5.755907 9.389506 0.000000 2.805577 4.882617 6.294521 5.370197 8.842816 1.555980 0.000000 4.027685 6.904026 8.478112 6.382327 10.482031 1.552574 2.601908 0.000000 2.932072 3.713619 4.879924 5.354428 8.026560 2.553290 1.521553 3.948015 0.000000 2.418724 4.248379 3.707818 4.409172 6.605360 3.460666 2.627918 4.874406 1.440399 0.000000 3.688171 3.735815 2.411941 5.213716 6.263906 4.690782 3.905186 6.178714 2.468113 1.431408 0.000000 1.273653 5.750164 4.227851 2.925766 5.755471 3.723638 3.107928 4.899031 2.572712 1.502306 2.535628 0.000000 2.410187 6.584125 3.695810 2.441807 4.260717 5.186909 4.588386 6.327944 3.902873 2.573031 2.927741 1.495997 0.000000 4.336201 2.394647 5.039858 6.705263 8.920850 3.354384 2.496009 4.701730 1.414403 2.454216 2.799737 3.848237 5.021909 0.000000 3.688621 7.935669 8.819511 5.587519 10.075400 2.571107 3.156639 1.548082 4.556814 5.203961 6.614789 4.810501 6.097575 5.591853 0.000000 5.062764 7.701106 9.326257 7.306091 11.311992 2.537963 3.945278 1.547925 5.083285 5.931086 7.134941 5.936071 7.294335 5.703589 2.543404 0.000000 3.688115 6.261966 2.409091 3.717344 3.735480 6.072833 5.420247 7.375124 4.386697 2.948916 2.560785 2.542121 1.428625 5.196717 7.336403 8.296542 0.000000 4.217219 4.937259 1.274044 4.979684 4.944637 5.887939 5.177290 7.338432 3.852578 2.551823 1.491392 2.956075 2.540450 4.289600 7.593172 8.244502 1.495196 0.000000 4.889314 2.467819 2.789401 6.607831 7.406432 5.164895 4.381415 6.674767 2.863995 2.484350 1.411557 3.845494 4.336548 2.440821 7.357503 7.573952 3.825868 2.469642 0.000000 5.143225 1.398999 4.196465 7.247338 8.665314 4.604972 3.822404 6.032867 2.471295 2.851398 2.430355 4.352776 5.207928 1.411436 6.911415 6.930827 4.987748 3.768963 1.407215 0.000000 2.929499 8.003601 4.847871 1.391488 3.695741 6.023957 5.527334 6.936118 5.119485 3.904919 4.360742 2.570523 1.435679 6.340133 6.405549 7.862060 2.438873 3.826571 5.767022 6.621377 0.000000 4.884708 7.404778 2.788523 4.224920 2.468742 7.436270 6.813226 8.703019 5.792822 4.356917 3.827011 3.850578 2.488712 6.551976 8.571257 9.581787 1.410195 2.475965 4.940326 6.211826 2.833752 0.000000 4.334774 8.926826 5.043621 2.424947 2.387154 7.396013 6.896894 8.333813 6.363989 5.049899 5.203389 3.863035 2.480048 7.490808 7.787384 9.208946 2.806795 4.300783 6.558514 7.586083 1.414476 2.443529 0.000000 5.136073 8.665923 4.197932 3.714491 1.397442 8.007839 7.446550 9.119279 6.644537 5.230320 4.990241 4.359744 2.865003 7.580664 8.760651 9.983393 2.431912 3.777178 6.213922 7.411703 2.449301 1.409580 1.408442 0.000000 4.024288 5.035506 7.045071 6.658064 9.944348 1.109771 2.182360 2.184422 2.755889 3.790550 4.789209 4.367410 5.796344 3.104723 3.519081 2.689694 6.487436 6.072883 4.990229 4.261199 6.773997 7.858957 8.097889 8.569364 0.000000 2.555830 5.971617 6.581724 5.052347 8.629134 1.106498 2.180015 2.179901 2.798181 3.245393 4.462026 3.197024 4.551028 3.806873 2.776992 2.820939 5.481816 5.460407 5.150289 4.871370 5.303338 6.782331 6.638301 7.274676 1.786052 0.000000 2.246364 5.741048 6.478909 4.586330 8.401887 2.172318 1.100456 2.831876 2.170788 2.813147 4.200812 2.801047 4.205556 3.363609 2.797982 4.284659 5.237192 5.276901 4.929418 4.588969 4.927340 6.568327 6.320608 7.023628 3.082532 2.501460 0.000000 3.849496 4.792462 6.989081 6.323926 9.776656 2.175965 1.108365 2.813295 2.148444 3.461207 4.585173 4.111445 5.555916 2.575170 3.509843 4.185484 6.315058 5.946270 4.801750 3.971964 6.504672 7.707947 7.862579 8.385894 2.522312 3.085244 1.792663 0.000000 4.771649 6.816194 8.966022 7.156603 11.233882 2.171689 2.782458 1.112376 4.188365 5.326799 6.589140 5.544941 7.014676 4.711478 2.171323 2.167607 8.010592 7.857946 6.922436 6.097674 7.690321 9.374263 9.101740 9.854240 2.544271 3.084270 3.107426 2.535389 0.000000 5.031873 2.577808 6.103102 7.512687 9.986104 3.396531 2.666789 4.514985 2.176348 3.451402 3.894185 4.742925 6.010450 1.094827 5.567669 5.475094 6.270896 5.383314 3.420364 2.157327 7.275760 7.635284 8.480030 8.635482 2.983346 4.110290 3.643389 2.319853 4.292974 0.000000 4.728953 8.892401 9.924413 6.401613 11.014595 3.532630 4.167100 2.198650 5.614173 6.305965 7.717489 5.886419 7.130817 6.579760 1.106346 2.754730 8.402340 8.695120 8.434776 7.929099 7.333688 9.609432 8.688683 9.728325 4.358278 3.784355 3.813544 4.352198 2.540468 6.449795 0.000000 3.413736 7.731597 8.525947 5.205700 9.715158 2.868329 2.864425 2.214048 4.270445 4.891725 6.317601 4.481471 5.740734 5.354223 1.104438 3.518582 6.995222 7.283069 7.090613 6.674146 6.032614 8.223221 7.418443 8.399691 3.896519 3.170303 2.216049 3.137876 2.515176 5.370015 1.785972 0.000000 3.206019 8.212355 8.497622 4.870387 9.371625 2.805646 3.511444 2.194394 4.697685 5.062391 6.450628 4.418743 5.569011 5.870624 1.105990 2.838740 6.854048 7.262800 7.341206 7.085651 5.738581 8.009212 7.075837 8.096963 3.787861 2.554501 3.071154 4.139625 3.096448 6.026079 1.793410 1.780648 0.000000 5.657258 7.276923 9.362911 8.049840 11.788629 2.784182 4.201001 2.207104 5.159924 6.115254 7.184580 6.359758 7.743569 5.520163 3.516715 1.106450 8.605487 8.370520 7.430844 6.671093 8.461184 9.917746 9.794430 10.449042 2.470776 3.195431 4.781715 4.321962 2.519482 5.176935 3.776983 4.384946 3.855933 0.000000 4.803147 8.018655 9.086968 6.862131 10.772999 2.801342 4.293176 2.196257 5.268948 5.876035 7.046971 5.702341 6.940978 6.021739 2.814211 1.107168 7.950743 8.010167 7.611276 7.148336 7.415604 9.161347 8.701831 9.489507 3.026934 2.632673 4.543397 4.777100 3.096239 5.974001 3.114465 3.849829 2.660131 1.788670 0.000000 5.873012 8.671612 10.379842 7.958619 12.167869 3.512151 4.785440 2.203877 6.043978 6.918330 8.167291 6.842903 8.185691 6.664926 2.783083 1.106137 9.259089 9.272353 8.619835 7.937253 8.646159 10.528937 9.994902 10.853291 3.722701 3.830737 5.002108 4.898352 2.525157 6.355453 2.533644 3.787149 3.191580 1.790203 1.787629 0.000000 5.819273 2.776575 2.401300 7.298349 7.406845 6.224809 5.478077 7.746852 3.960020 3.459321 2.157420 4.692575 4.915898 3.452860 8.436150 8.592386 4.107604 2.621115 1.096709 2.202911 6.311187 4.979723 6.909779 6.345993 5.996677 6.160615 6.005797 5.878018 8.000229 4.347503 9.517834 8.172528 8.381762 8.404782 8.590579 9.652561 0.000000 5.815187 7.405913 2.401316 5.320298 2.777891 8.149315 7.505616 9.495159 6.340434 4.935237 4.110206 4.696581 3.460112 6.904802 9.479046 10.349276 2.155200 2.627620 4.980855 6.344761 3.929074 1.096105 3.453720 2.204466 8.460838 7.534297 7.368569 8.349377 10.130702 7.997823 10.539050 9.141166 8.952806 10.598433 9.944946 11.335347 4.777251 0.000000 5.029380 9.993868 6.108864 2.680913 2.574091 8.140264 7.694900 8.945183 7.298442 6.039045 6.278938 4.758258 3.478543 8.481332 8.245462 9.786967 3.902753 5.396188 7.643538 8.642581 2.191510 3.426042 1.096226 2.159113 8.908296 7.356898 7.026715 8.657403 9.738243 9.441148 9.063267 7.877671 7.478918 10.450852 9.237622 10.499084 8.004726 4.351388 0.000000 7.088580 0.989799 4.828769 9.061639 9.793552 6.418245 5.731573 7.801055 4.448630 4.733493 3.936940 6.211221 6.859980 3.239468 8.801783 8.567285 6.333616 4.908411 2.538600 1.984138 8.290246 7.345681 9.087719 8.674227 5.885628 6.715534 6.538856 5.718105 7.766213 3.551859 9.785208 8.591238 9.012637 8.135684 8.817703 9.563928 2.428091 7.200634 10.173799 0.000000 3.618670 9.614644 6.816770 0.992305 4.722184 6.657268 6.312156 7.175950 6.342767 5.388643 6.132866 3.910479 3.273920 7.693450 6.255695 8.047225 4.407990 5.770236 7.534956 8.218222 1.969844 4.654801 2.452934 3.855895 7.582732 5.933873 5.481889 7.244816 7.962420 8.496448 6.971830 5.880276 5.491125 8.845019 7.556914 8.629836 8.178346 5.739119 2.275053 10.009507 0.000000 7.078844 9.792889 4.828854 5.641091 0.989573 9.840107 9.264385 11.021606 8.315176 6.880025 6.335236 6.215067 4.741910 9.081646 10.724778 11.844440 3.934759 4.914757 7.346825 8.673012 4.425633 2.537772 3.232372 1.981876 10.310162 9.104818 8.912634 10.172496 11.748603 10.165857 11.700974 10.369860 10.053604 12.247718 11.321152 12.745988 7.201055 2.428158 3.548301 9.619845 5.639250 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3030855 0.1611668 0.1092290</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= 266 266 267 267 267 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13725 LenP2D= 42986.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 1.45D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 264 265 265 265 265 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.04262381258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.13953327020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096909457621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.37783277628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.761700493922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.37036573650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.992532960216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.29495666999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075409066510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.42673491927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131778249286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.50171558823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074980668961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52721016369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025494575459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52816304684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000952883147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52832184558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158798739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52834170700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019861427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52834789852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006191515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52835567301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007774495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52836021716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004544141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52822537892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000134838233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52822504554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000333385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52822594512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000899584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52822611421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52822616851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52822617268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52822617282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52822617292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.52822617295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1109.52822617</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.105489208618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.680154911751e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.420870766866e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741509953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250474 IEndB=      250474 NGot=   939524096 MDV=   208640972</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640972 LenY=   208564355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.05194450e-01 -9.06493936e-02 1.18705063e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034186643 -0.050779283 -0.054920017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008131605 0.025944541 0.006699934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053531467 0.064367729 -0.006431526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013598085 -0.028227744 -0.002780136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029336559 -0.001556352 0.010772617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003984095 -0.004046495 0.002070830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002936047 -0.007234538 -0.017690187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004068760 0.000017768 0.003257350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010559339 0.000864829 -0.009201709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001386350 -0.006302910 0.001306316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016966575 -0.003009144 0.000078905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035259484 0.047601856 0.047173884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000829132 -0.001576442 0.001520878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002618303 -0.004450588 -0.000503639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001553565 0.002812867 -0.008621081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003517319 -0.002116673 -0.001521129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009546182 0.014388668 -0.003197265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049340817 -0.061705212 0.007836576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007322308 0.004931944 -0.000368003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005341683 -0.000956557 0.000268075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008530376 0.003234659 0.000281888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008709704 -0.006194166 0.001962090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007415090 0.005542143 -0.003485200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004419401 0.008347542 -0.002465640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001352411 0.000958941 0.001170156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001194254 -0.001591816 -0.000609212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002347665 0.006216671 0.010081105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108490 0.002604696 0.004150909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003316955 0.000817120 0.002661132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002260137 0.000681564 0.000065172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004423915 -0.007875326 -0.001830044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000713002 -0.001669172 -0.000831862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003775931 0.000097017 0.005735277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005702084 0.004518426 0.003417416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006821208 0.000414781 0.004216078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002346140 -0.006922177 -0.001328915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004041141 0.003283245 0.000670471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002371211 0.004277063 0.000445732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002214947 -0.005067271 0.001654129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001769805 -0.001632025 -0.000362441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002049060 0.004909606 -0.000608229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002912466 -0.003919786 -0.000740685</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064367729</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015734102</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">-1109.55364670049</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55381350078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166800291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55381237429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001126493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55397005841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157684122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55396820727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001851147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55397068744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002480170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55397073399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55397075135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55397075253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55397075268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55397075276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55397075281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1109.55397075</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.104237426586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.545294360920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.354250473800e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741509953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250474 IEndB=      250474 NGot=   939524096 MDV=   208640972</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640972 LenY=   208564355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-18.817426 -18.809756 -18.809732 -18.764618 -18.746262 -10.001058 -9.999342 -9.998228 -9.991695 -9.987260 -9.943203 -9.936484 -9.936173 -9.934942 -9.931245 -9.930248 -9.925823 -9.922566 -9.917448 -9.889803 -9.888557 -9.879119 -9.870111 -9.863677 -0.997511 -0.993662 -0.988902 -0.958492 -0.942090 -0.808851 -0.798348 -0.738845 -0.727039 -0.705844 -0.703905 -0.695891 -0.650337 -0.625727 -0.612510 -0.597552 -0.587351 -0.580979 -0.554225 -0.548012 -0.529096 -0.494423 -0.485203 -0.482668 -0.472192 -0.470265 -0.449830 -0.442991 -0.416977 -0.411213 -0.405868 -0.398528 -0.390151 -0.384820 -0.383023 -0.374049 -0.366820 -0.363520 -0.362580 -0.360773 -0.358792 -0.350512 -0.340960 -0.332341 -0.331980 -0.323983 -0.320695 -0.319718 -0.315030 -0.308052 -0.296048 -0.292511 -0.281404 -0.270615 -0.265506 -0.262347 -0.234583 -0.232495 -0.220661 -0.219526 -0.213867 -0.193850 -0.134053 -0.083885 -0.054647 -0.041850 0.004300 0.010593 0.014085 0.020740 0.021369 0.075501 0.084690 0.090867 0.096551 0.110910 0.115005 0.124513 0.129988 0.131680 0.136877 0.139695 0.143793 0.151338 0.162873 0.166274 0.166717 0.172549 0.174607 0.177717 0.184198 0.194195 0.196110 0.199207 0.202442 0.210643 0.212877 0.216955 0.218950 0.239890 0.242640 0.243197 0.249043 0.251614 0.264078 0.266099 0.270636 0.276410 0.283096 0.286103 0.286787 0.291319 0.295146 0.298152 0.308476 0.313306 0.318430 0.323924 0.327361 0.332919 0.341870 0.344641 0.346313 0.355509 0.357491 0.360679 0.364642 0.368132 0.371624 0.375765 0.381000 0.385272 0.388349 0.391638 0.399694 0.411111 0.417775 0.421885 0.426084 0.433666 0.440462 0.447341 0.462858 0.466326 0.474046 0.480502 0.489841 0.493375 0.502444 0.505492 0.515781 0.518732 0.538556 0.549663 0.559831 0.569856 0.572517 0.585067 0.592605 0.618868 0.624405 0.639171 0.642999 0.651231 0.659734 0.670239 0.676017 0.677868 0.690403 0.703279 0.711640 0.722095 0.731968 0.746538 0.783619 0.803076 0.821633 0.830459 0.834400 0.837048 0.842834 0.851101 0.862820 0.877820 0.887598 0.920016 0.926844 0.944595 0.955887 0.977227 0.981662 0.987727 0.995952 1.005029 1.016618 1.027426 1.029600 1.058147 1.062027 1.064386 1.067744 1.093674 1.107683 1.120991 1.132661 1.142804 1.146315 1.149315 1.180096 1.182646 1.196743 1.209080 1.220393 1.238744 1.256527 1.277024 1.298822 1.311083 1.334953 1.369117 1.390097 1.406560 1.500928 1.659378 1.699433 1.712140 1.737328 1.782015 22.248257 22.420807 22.484788 22.525081 22.540361 22.569910 22.608366 22.633380 22.645548 22.651349 22.655673 22.688056 22.692000 22.697049 22.714253 22.723322 22.728795 22.776134 22.796959 41.487915 41.503095 41.511744 41.541362 41.587575</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">29.116684 29.116700 29.116244 29.117106 29.116111 15.953694 15.955847 15.956339 15.954558 15.955910 15.952104 15.951891 15.952242 15.954938 15.952722 15.952523 15.952330 15.952284 15.952738 15.960181 15.955930 15.957728 15.957071 15.957158 2.576048 2.575293 2.585200 2.591052 2.605827 1.635861 1.566951 1.596818 1.523034 1.505217 1.802328 1.771606 1.522016 1.674344 1.768768 1.339943 1.660273 1.628719 1.599899 1.666593 1.671116 1.521239 1.298041 1.527434 1.738904 1.560390 1.746369 1.395737 1.561833 1.495048 1.165603 1.100083 1.233760 1.670053 1.316704 1.272835 1.751947 1.561193 1.498554 1.528102 1.527679 1.704055 1.684858 2.122660 1.571028 1.983135 1.601525 1.690602 1.684557 1.413361 1.378571 1.262328 1.686953 1.436792 1.275625 1.131997 1.652647 1.486672 2.294779 1.842075 1.700987 2.454061 1.877367 1.803226 1.560603 1.735947 1.976593 1.874743 1.463983 1.508809 1.514984 1.945063 1.869818 1.454868 1.167091 1.274968 1.577203 1.250943 1.586483 1.394544 1.294792 1.934391 1.445544 1.315548 1.097803 2.074955 1.775191 1.653720 1.389162 1.276238 1.613144 1.516071 1.632687 1.159938 1.833353 1.427111 1.145875 1.355530 1.353413 1.261501 1.580263 1.187461 1.663131 1.664956 1.420162 1.549245 1.613879 1.861122 1.599337 1.625856 1.865954 1.613404 1.474482 1.491116 1.792170 2.152443 1.678173 1.490224 1.402525 1.554179 1.637531 1.656461 2.086738 1.730501 1.654778 1.521092 1.602469 1.776587 2.025471 2.119333 1.767326 1.759638 1.726092 2.024292 1.974789 1.711290 2.005975 2.125286 2.149758 1.753404 2.132066 2.193551 2.574870 2.179269 1.976691 2.150909 2.163717 2.628518 2.528356 2.368178 1.910156 2.241533 2.130550 2.454013 2.582209 3.052291 1.864256 2.208455 2.305710 2.189197 2.591869 2.774876 2.682416 2.149272 2.221050 2.494068 2.426549 2.399399 2.378729 2.418406 2.525586 2.499549 2.456086 2.561969 2.594423 2.507560 2.467096 2.727857 2.925049 2.444855 2.777493 2.395816 2.689589 2.805212 2.680675 2.714237 2.632936 2.677611 2.913298 2.692832 2.858599 2.941451 2.855698 2.713651 2.831137 2.720516 2.998358 2.691598 2.812535 2.789792 2.642475 2.694699 2.927493 2.723886 2.939228 2.932965 3.033198 2.690812 2.971638 2.726792 2.901640 2.921062 2.957267 3.209783 2.727114 2.777824 2.776553 2.902886 2.774891 2.915792 3.013598 2.942381 2.919434 5.104530 5.078949 5.095712 5.084029 5.238271 57.412390 57.406940 57.411301 57.415603 57.408211 57.414451 57.411857 57.411447 57.402784 57.400612 57.400383 57.386582 57.391347 57.383777 57.392082 57.400761 57.394026 57.382887 57.386261 105.846404 105.845875 105.845194 105.844111 105.840992</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.104237426586D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18280S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 09:33:13 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="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.143179 -0.418011 -0.147016 -0.398937 -0.416743 -0.419196 -0.627446 -0.006927 0.529767 0.052213 0.314895 -0.132883 0.090142 -0.614740 -0.714264 -0.738053 0.364599 -0.256620 -0.646310 0.343194 0.233421 -0.651999 -0.591253 0.384010 0.208819 0.216134 0.264218 0.221532 0.194791 0.275769 0.201663 0.257669 0.205765 0.214877 0.210002 0.215765 0.281422 0.281992 0.260578 0.363985 0.367517 0.368837</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="276">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
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                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.177279 -0.422368 -0.208274 -0.377329 -0.421513 -0.396977 -0.586781 -0.003862 0.495517 0.084917 0.309824 -0.178226 0.176703 -0.580657 -0.706040 -0.721629 0.350096 -0.257120 -0.613780 0.317983 0.193160 -0.611910 -0.573363 0.354170 0.197640 0.238482 0.264671 0.201508 0.183460 0.268766 0.199400 0.219896 0.221309 0.210438 0.210544 0.211211 0.288750 0.291954 0.250719 0.365309 0.361879 0.368804</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">-1.01991750e+00 2.96468461e-01 -1.12269252e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5924 0.7535 -0.2854</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7147</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.4861 -128.0107 -142.8766</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7047 -0.2754 2.8389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3050 3.7804 -11.0855 6.7047 -0.2754 2.8389</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-134.7970 64.9880 -16.5431 -40.7833 4.0378 -2.4433 -12.6713 8.3677 -9.0321 -3.3976</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7491.0593 -3366.2368 -417.0730 -133.3829 -191.8833 494.1087 57.4061 -44.3799 -38.7892 -2060.7837 -1446.4095 -769.1949 44.0545 72.1669 72.0816</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1109.5539708</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.838E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.502E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4311167,2.8106474,-8.2417641,4.9847836,-0.2047284,2.1106302</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H18O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0199175 0.2964685 -0.1122693</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.48747019"
                        y3="-1.80480715"
                        z3="-0.20429876">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000036050 -0.000044687 0.000016250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008568 0.000014177 -0.000005397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028202 0.000041056 0.000005683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020271 -0.000002412 0.000007416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020507 -0.000008814 0.000004465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013234 -0.000025499 0.000019913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008037 0.000014795 0.000004446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014624 -0.000024860 -0.000019204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000033815 -0.000002452 -0.000037781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001766 -0.000000657 0.000033434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005834 0.000006706 -0.000002279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016894 0.000031779 -0.000038497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001196 -0.000003434 0.000021088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000731 -0.000012677 -0.000017094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000510 0.000009721 0.000017617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003417 0.000026779 -0.000006191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008758 -0.000003123 -0.000004787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021070 -0.000049756 -0.000010653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015364 -0.000008997 -0.000009684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002409 0.000007952 -0.000000927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013354 0.000022403 0.000006234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007393 0.000000933 -0.000004577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000034650 -0.000022614 -0.000001396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006381 0.000006927 0.000004724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005962 0.000016528 -0.000001624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009417 -0.000004208 -0.000017357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000013831 0.000002319 0.000021217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009658 0.000015532 0.000002100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000011877 0.000001273 0.000005491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005660 -0.000003697 -0.000005966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000009127 -0.000000819 0.000001645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002100 -0.000001786 -0.000002819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000848 0.000003326 0.000013390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001596 0.000009742 0.000001485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003466 0.000004771 0.000006672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006215 -0.000001332 0.000000699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000006666 0.000001052 -0.000005193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001500 0.000001269 -0.000000500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000004790 -0.000012584 0.000001619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000004811 -0.000004679 -0.000011577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000017855 0.000007147 0.000009201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000005987 -0.000007098 -0.000001285</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.44935538"
                        y3="4.39244322"
                        z3="-0.01105559"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.34957603"
                        y3="2.79717243"
                        z3="0.71618074"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.78306387"
                        y3="-3.11681743"
                        z3="-0.66299791"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.91604242"
                        y3="-0.83441607"
                        z3="0.26384877"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.46774579"
                        y3="-1.0642401"
                        z3="0.49733999"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.85528574"
                        y3="-0.41275668"
                        z3="-0.77605501"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.47581325"
                        y3="-2.20441308"
                        z3="0.19027057"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92305681"
                        y3="0.74112356"
                        z3="-0.43748009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.51437338"
                        y3="0.61345341"
                        z3="-0.16533985"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.23264201"
                        y3="1.79611905"
                        z3="0.13830365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.17846371"
                        y3="-0.71951675"
                        z3="-0.17482457"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6730119"
                        y3="-0.74044245"
                        z3="-0.11240637"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.50857068"
                        y3="2.02745038"
                        z3="-0.38205061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.79405286"
                        y3="-3.41346327"
                        z3="-0.4952648"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.18151134"
                        y3="-2.64857451"
                        z3="1.49441085"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.40704094"
                        y3="0.44486751"
                        z3="0.19938208"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.70262804"
                        y3="1.75047848"
                        z3="0.38591054"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.37996113"
                        y3="3.06589914"
                        z3="0.20807722"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.75865446"
                        y3="3.17649985"
                        z3="-0.0512011"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.43690126"
                        y3="-1.93927315"
                        z3="-0.31353344"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.81046416"
                        y3="0.45237981"
                        z3="0.33721431"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.8452946"
                        y3="-1.93497293"
                        z3="-0.18256234"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.52617059"
                        y3="-0.74711292"
                        z3="0.14774936"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.97822684"
                        y3="-0.27723163"
                        z3="1.09031367"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.64709813"
                        y3="-1.46768403"
                        z3="1.12032343"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3227985"
                        y3="-1.1901787"
                        z3="-1.34445295"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.68355289"
                        y3="-0.02455349"
                        z3="-1.40195011"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.24994104"
                        y3="-1.80255935"
                        z3="-0.50010605"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.57493105"
                        y3="2.14893761"
                        z3="-0.59829863"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.52087875"
                        y3="-4.23079776"
                        z3="-0.66166654"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.3589692"
                        y3="-3.14476116"
                        z3="-1.47418473"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.9724091"
                        y3="-3.8019371"
                        z3="0.13497551"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.70705385"
                        y3="-1.80323346"
                        z3="1.97756128"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.44454338"
                        y3="-3.04723223"
                        z3="2.21813182"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.92367781"
                        y3="-3.44446067"
                        z3="1.29618414"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.24800406"
                        y3="3.92974241"
                        z3="0.457486"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.29916375"
                        y3="1.40120858"
                        z3="0.58690149"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.43053733"
                        y3="-2.84899449"
                        z3="-0.33672863"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.84449086"
                        y3="5.13938496"
                        z3="0.22541531"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.43924443"
                        y3="-3.84945894"
                        z3="-0.79464817"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.30987632"
                        y3="0.04292712"
                        z3="0.4971265"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2002999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,6,7,14,19,22,23,8,9,20,24,11,17,21,10,13,18,12,2,5,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1OO1OOCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s10;s1s10;s12;s9;s8;s8;s13;s3s11s17;s11;s2s14s19;s4s13;s17;s21;s5s22s23;s6;s6;s7;s7;s8;s14;s15;s15;s15;s16;s16;s16;s19;s22;s23;s2;s4;s5;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H18O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.48747"
                        y3="-1.80481"
                        z3="-0.2043"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.44936"
                        y3="4.39244"
                        z3="-0.01106"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.34958"
                        y3="2.79717"
                        z3="0.71618"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.78306"
                        y3="-3.11682"
                        z3="-0.6630"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.91604"
                        y3="-0.83442"
                        z3="0.26385"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.46775"
                        y3="-1.06424"
                        z3="0.49734"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.85529"
                        y3="-0.41276"
                        z3="-0.77606"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.47581"
                        y3="-2.20441"
                        z3="0.19027"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92306"
                        y3="0.74112"
                        z3="-0.43748"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.51437"
                        y3="0.61345"
                        z3="-0.16534"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.23264"
                        y3="1.79612"
                        z3="0.1383"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.17846"
                        y3="-0.71952"
                        z3="-0.17483"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.67301"
                        y3="-0.74044"
                        z3="-0.11241"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.50857"
                        y3="2.02745"
                        z3="-0.38205"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.79405"
                        y3="-3.41346"
                        z3="-0.49527"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.18151"
                        y3="-2.64858"
                        z3="1.49441"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.40704"
                        y3="0.44487"
                        z3="0.19938"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.70263"
                        y3="1.75048"
                        z3="0.38591"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.37996"
                        y3="3.0659"
                        z3="0.20808"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.75865"
                        y3="3.1765"
                        z3="-0.0512"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.4369"
                        y3="-1.93927"
                        z3="-0.31353"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.81046"
                        y3="0.45238"
                        z3="0.33721"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.8453"
                        y3="-1.93497"
                        z3="-0.18256"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.52617"
                        y3="-0.74711"
                        z3="0.14775"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.97823"
                        y3="-0.27723"
                        z3="1.09031"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.6471"
                        y3="-1.46768"
                        z3="1.12032"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3228"
                        y3="-1.19018"
                        z3="-1.34445"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.68355"
                        y3="-0.02455"
                        z3="-1.40195"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.24994"
                        y3="-1.80256"
                        z3="-0.50011"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.57493"
                        y3="2.14894"
                        z3="-0.5983"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.52088"
                        y3="-4.2308"
                        z3="-0.66167"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.35897"
                        y3="-3.14476"
                        z3="-1.47419"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.97241"
                        y3="-3.80194"
                        z3="0.13498"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.70705"
                        y3="-1.80323"
                        z3="1.97756"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.44454"
                        y3="-3.04723"
                        z3="2.21813"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.92368"
                        y3="-3.44446"
                        z3="1.29618"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.2480"
                        y3="3.92974"
                        z3="0.45749"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.29916"
                        y3="1.40121"
                        z3="0.5869"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.43054"
                        y3="-2.84899"
                        z3="-0.33673"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.84449"
                        y3="5.13938"
                        z3="0.22542"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.43924"
                        y3="-3.84946"
                        z3="-0.79465"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.30988"
                        y3="0.04293"
                        z3="0.49713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2002999999998</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/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,6,7,14,19,22,23,8,9,20,24,11,17,21,10,13,18,12,2,5,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1OO1OOCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s10;s1s10;s12;s9;s8;s8;s13;s3s11s17;s11;s2s14s19;s4s13;s17;s21;s5s22s23;s6;s6;s7;s7;s8;s14;s15;s15;s15;s16;s16;s16;s19;s22;s23;s2;s4;s5;/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-12007.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=000195787-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">000195787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000315 0.000067 0.098798 0.026614</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.259588e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1977.2525432988</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.48747"
                                 y3="-1.804807"
                                 z3="-0.204299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.449355"
                                 y3="4.392443"
                                 z3="-0.011056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.349576"
                                 y3="2.797172"
                                 z3="0.716181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.783064"
                                 y3="-3.116817"
                                 z3="-0.662998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.916042"
                                 y3="-0.834416"
                                 z3="0.263849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.467746"
                                 y3="-1.06424"
                                 z3="0.49734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.855286"
                                 y3="-0.412757"
                                 z3="-0.776055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.475813"
                                 y3="-2.204413"
                                 z3="0.190271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.923057"
                                 y3="0.741124"
                                 z3="-0.43748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.514373"
                                 y3="0.613453"
                                 z3="-0.16534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.232642"
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.178464"
                                 y3="-0.719517"
                                 z3="-0.174825">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.673012"
                                 y3="-0.740442"
                                 z3="-0.112406">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.508571"
                                 y3="2.02745"
                                 z3="-0.382051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.794053"
                                 y3="-3.413463"
                                 z3="-0.495265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.181511"
                                 y3="-2.648575"
                                 z3="1.494411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.407041"
                                 y3="0.444868"
                                 z3="0.199382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.702628"
                                 y3="1.750478"
                                 z3="0.385911">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.379961"
                                 y3="3.065899"
                                 z3="0.208077">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.758654"
                                 y3="3.1765"
                                 z3="-0.051201">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.436901"
                                 y3="-1.939273"
                                 z3="-0.313533">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.810464"
                                 y3="0.45238"
                                 z3="0.337214">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.845295"
                                 y3="-1.934973"
                                 z3="-0.182562">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.526171"
                                 y3="-0.747113"
                                 z3="0.147749">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="3.978227"
                                 y3="-0.277232"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 y3="-1.467684"
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                           <atom elementType="H"
                                 id="a27"
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                           </atom>
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                                 id="a28"
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                                 id="a29"
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                                 id="a30"
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                                 y3="2.148938"
                                 z3="-0.598299">
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                           </atom>
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                                 id="a32"
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                                 y3="-3.144761"
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                                 id="a33"
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                                 id="a35"
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                                 y3="-3.047232"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.923678"
                                 y3="-3.444461"
                                 z3="1.296184">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.248004"
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                                 z3="0.457486">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.299164"
                                 y3="1.401209"
                                 z3="0.586901">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.430537"
                                 y3="-2.848994"
                                 z3="-0.336729">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.844491"
                                 y3="5.139385"
                                 z3="0.225415">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.439244"
                                 y3="-3.849459"
                                 z3="-0.794648">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.309876"
                                 y3="0.042927"
                                 z3="0.497126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2002999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,6,7,14,19,22,23,8,9,20,24,11,17,21,10,13,18,12,2,5,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1OO1OOCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s10;s1s10;s12;s9;s8;s8;s13;s3s11s17;s11;s2s14s19;s4s13;s17;s21;s5s22s23;s6;s6;s7;s7;s8;s14;s15;s15;s15;s16;s16;s16;s19;s22;s23;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 5.031874 2.577807 6.103102 7.512687 9.986104 3.396532 2.666790 4.514986 2.176348 3.451403 3.894185 4.742925 6.010450 1.094827 5.567669 5.475095 6.270896 5.383314 3.420364 2.157328 7.275760 7.635283 8.480031 8.635482 2.983348 4.110291 3.643389 2.319853 4.292974 0.000000 4.728954 8.892401 9.924413 6.401613 11.014595 3.532630 4.167100 2.198651 5.614174 6.305965 7.717489 5.886419 7.130818 6.579760 1.106346 2.754730 8.402341 8.695121 8.434776 7.929100 7.333688 9.609433 8.688684 9.728326 4.358279 3.784355 3.813544 4.352198 2.540468 6.449796 0.000000 3.413736 7.731597 8.525946 5.205700 9.715158 2.868329 2.864425 2.214048 4.270445 4.891725 6.317601 4.481470 5.740734 5.354223 1.104438 3.518582 6.995222 7.283068 7.090613 6.674147 6.032613 8.223221 7.418443 8.399692 3.896519 3.170303 2.216048 3.137877 2.515176 5.370015 1.785972 0.000000 3.206019 8.212355 8.497621 4.870388 9.371625 2.805646 3.511444 2.194394 4.697685 5.062391 6.450627 4.418743 5.569011 5.870623 1.105990 2.838739 6.854049 7.262799 7.341206 7.085651 5.738581 8.009212 7.075837 8.096963 3.787860 2.554501 3.071153 4.139625 3.096449 6.026080 1.793410 1.780648 0.000000 5.657258 7.276923 9.362910 8.049840 11.788629 2.784181 4.201001 2.207103 5.159923 6.115254 7.184580 6.359758 7.743569 5.520163 3.516715 1.106450 8.605488 8.370520 7.430844 6.671093 8.461183 9.917746 9.794430 10.449043 2.470775 3.195431 4.781715 4.321962 2.519481 5.176935 3.776984 4.384946 3.855933 0.000000 4.803147 8.018654 9.086967 6.862131 10.772999 2.801342 4.293175 2.196256 5.268948 5.876035 7.046970 5.702341 6.940977 6.021739 2.814211 1.107168 7.950743 8.010166 7.611276 7.148336 7.415603 9.161347 8.701831 9.489507 3.026933 2.632673 4.543397 4.777100 3.096239 5.974001 3.114466 3.849830 2.660131 1.788670 0.000000 5.873012 8.671612 10.379842 7.958619 12.167868 3.512151 4.785440 2.203877 6.043979 6.918331 8.167291 6.842903 8.185691 6.664926 2.783083 1.106138 9.259089 9.272353 8.619835 7.937254 8.646159 10.528937 9.994903 10.853291 3.722701 3.830738 5.002108 4.898353 2.525158 6.355454 2.533644 3.787149 3.191580 1.790204 1.787630 0.000000 5.819273 2.776575 2.401300 7.298348 7.406845 6.224809 5.478077 7.746852 3.960020 3.459321 2.157420 4.692575 4.915897 3.452860 8.436150 8.592386 4.107603 2.621115 1.096709 2.202910 6.311187 4.979722 6.909779 6.345993 5.996677 6.160615 6.005797 5.878018 8.000229 4.347502 9.517834 8.172527 8.381762 8.404781 8.590578 9.652561 0.000000 5.815187 7.405913 2.401316 5.320298 2.777891 8.149316 7.505616 9.495159 6.340434 4.935237 4.110206 4.696581 3.460112 6.904803 9.479046 10.349276 2.155200 2.627620 4.980854 6.344761 3.929074 1.096106 3.453720 2.204467 8.460839 7.534298 7.368569 8.349377 10.130702 7.997823 10.539050 9.141166 8.952806 10.598433 9.944946 11.335347 4.777251 0.000000 5.029379 9.993867 6.108863 2.680913 2.574091 8.140264 7.694899 8.945182 7.298442 6.039044 6.278937 4.758257 3.478542 8.481331 8.245462 9.786966 3.902753 5.396187 7.643537 8.642580 2.191510 3.426041 1.096225 2.159113 8.908295 7.356897 7.026715 8.657403 9.738243 9.441147 9.063267 7.877670 7.478918 10.450852 9.237622 10.499083 8.004725 4.351388 0.000000 7.088580 0.989799 4.828769 9.061639 9.793551 6.418245 5.731573 7.801055 4.448629 4.733494 3.936940 6.211221 6.859979 3.239469 8.801783 8.567285 6.333616 4.908411 2.538601 1.984138 8.290246 7.345681 9.087720 8.674228 5.885628 6.715534 6.538857 5.718105 7.766213 3.551859 9.785208 8.591237 9.012637 8.135684 8.817703 9.563928 2.428092 7.200634 10.173799 0.000000 3.618669 9.614643 6.816770 0.992304 4.722184 6.657267 6.312156 7.175950 6.342767 5.388642 6.132866 3.910479 3.273920 7.693450 6.255695 8.047224 4.407990 5.770235 7.534955 8.218221 1.969845 4.654801 2.452934 3.855895 7.582732 5.933872 5.481889 7.244816 7.962419 8.496448 6.971830 5.880276 5.491124 8.845019 7.556913 8.629836 8.178346 5.739120 2.275053 10.009507 0.000000 7.078844 9.792889 4.828854 5.641090 0.989573 9.840107 9.264385 11.021605 8.315176 6.880024 6.335235 6.215067 4.741909 9.081646 10.724778 11.844439 3.934759 4.914757 7.346824 8.673011 4.425632 2.537771 3.232371 1.981876 10.310162 9.104818 8.912634 10.172496 11.748602 10.165857 11.700973 10.369859 10.053604 12.247718 11.321152 12.745988 7.201055 2.428158 3.548300 9.619845 5.639250 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H18O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.543938"
                                 y3="-1.674626"
                                 z3="-0.191193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.03446"
                                 y3="4.655474"
                                 z3="-0.211832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.625495"
                                 y3="2.728492"
                                 z3="0.609789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.624348"
                                 y3="-3.167543"
                                 z3="-0.587213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.911136"
                                 y3="-1.173378"
                                 z3="0.305347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.464664"
                                 y3="-0.690117"
                                 z3="0.459102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.796132"
                                 y3="-0.127782"
                                 z3="-0.828498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.553666"
                                 y3="-1.760642"
                                 z3="0.178857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.781934"
                                 y3="0.963115"
                                 z3="-0.5179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.388777"
                                 y3="0.738822"
                                 z3="-0.228837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.443147"
                                 y3="1.871195"
                                 z3="0.044227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.201678"
                                 y3="-0.642034"
                                 z3="-0.189828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.689935"
                                 y3="-0.773135"
                                 z3="-0.112948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.269203"
                                 y3="2.290901"
                                 z3="-0.508523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.960283"
                                 y3="-3.038911"
                                 z3="-0.461833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.299755"
                                 y3="-2.108358"
                                 z3="1.489779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.509054"
                                 y3="0.363111"
                                 z3="0.168052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.903781"
                                 y3="1.723264"
                                 z3="0.306748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.072479"
                                 y3="3.184986"
                                 z3="0.068211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.437106"
                                 y3="3.390427"
                                 z3="-0.20718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.362661"
                                 y3="-2.031803"
                                 z3="-0.269054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.908074"
                                 y3="0.269623"
                                 z3="0.318563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.766443"
                                 y3="-2.129086"
                                 z3="-0.125252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.532626"
                                 y3="-0.985711"
                                 z3="0.173688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.918433"
                                 y3="0.151678"
                                 z3="1.022188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.681046"
                                 y3="-1.133807"
                                 z3="1.102079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.319867"
                                 y3="-0.960885"
                                 z3="-1.36712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.588476"
                                 y3="0.301198"
                                 z3="-1.473975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.290555"
                                 y3="-1.324199"
                                 z3="-0.530996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.321867"
                                 y3="2.485118"
                                 z3="-0.73836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.745483"
                                 y3="-3.804275"
                                 z3="-0.609074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.499485"
                                 y3="-2.83528"
                                 z3="-1.444677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.174593"
                                 y3="-3.467522"
                                 z3="0.187935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.763393"
                                 y3="-1.210826"
                                 z3="1.94112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.599906"
                                 y3="-2.537751"
                                 z3="2.232514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.098417"
                                 y3="-2.852217"
                                 z3="1.309912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.61708"
                                 y3="4.006798"
                                 z3="0.29603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.46517"
                                 y3="1.186606"
                                 z3="0.542689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.282177"
                                 y3="-3.088967"
                                 z3="-0.245067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.376658"
                                 y3="5.362095"
                                 z3="0.006533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.224333"
                                 y3="-3.951256"
                                 z3="-0.689592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.368363"
                                 y3="-0.321044"
                                 z3="0.51445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2002999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,6,7,14,19,22,23,8,9,20,24,11,17,21,10,13,18,12,2,5,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1OO1OOCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s10;s1s10;s12;s9;s8;s8;s13;s3s11s17;s11;s2s14s19;s4s13;s17;s21;s5s22s23;s6;s6;s7;s7;s8;s14;s15;s15;s15;s16;s16;s16;s19;s22;s23;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3030856 0.1611668 0.1092290</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13725 LenP2D= 42986.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 1.45D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 264 265 265 265 265 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.07536744301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.13239766906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057030226055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.03382196871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.098575700347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.35112094936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.317298980646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.21681199617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.134308953188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.48858869627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271776700100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.54708547324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058496776965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55197591428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004890441041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55345061249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001474698212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55362675556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176143073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55364675332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019997752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55397293269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326179379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55369356481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000279367885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55396769952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000274134708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55399333522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025635706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55399330283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55399339703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55399340322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55399340414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55399340428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.55399340424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1109.55399340</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.104237294624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.545294301903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.354250470576e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741510409.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250930 IEndB=      250930 NGot=   939524096 MDV=   208640516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640516 LenY=   208563899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523396 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=741271961.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 9.97D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.29D+02 2.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 9.96D-01 8.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 9.59D-04 2.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.76D-07 2.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.69D-11 4.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 4.72D-15 4.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.17D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 615 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 248.00 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">335.138 19.958 291.456 -16.592 12.698 117.419</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">658.749 -7.588 660.900 -65.160 51.351 197.255</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">PT4715.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 09:53:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.81743 -18.80975 -18.80973 -18.76462 -18.74626 -10.00106 -9.99934 -9.99823 -9.99170 -9.98726 -9.94320 -9.93648 -9.93618 -9.93495 -9.93125 -9.93025 -9.92582 -9.92256 -9.91744 -9.88981 -9.88856 -9.87912 -9.87011 -9.86368 -0.99751 -0.99366 -0.98890 -0.95849 -0.94209 -0.80885 -0.79834 -0.73885 -0.72704 -0.70584 -0.70390 -0.69589 -0.65034 -0.62573 -0.61251 -0.59756 -0.58735 -0.58098 -0.55422 -0.54801 -0.52910 -0.49442 -0.48520 -0.48267 -0.47219 -0.47026 -0.44983 -0.44299 -0.41698 -0.41121 -0.40587 -0.39853 -0.39015 -0.38482 -0.38302 -0.37405 -0.36682 -0.36352 -0.36258 -0.36077 -0.35879 -0.35051 -0.34096 -0.33234 -0.33198 -0.32398 -0.32069 -0.31972 -0.31503 -0.30805 -0.29605 -0.29251 -0.28140 -0.27061 -0.26551 -0.26234 -0.23458 -0.23250 -0.22066 -0.21953 -0.21387 -0.19385</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.13405 -0.08389 -0.05465 -0.04185 0.00430 0.01059 0.01409 0.02074 0.02137 0.07549 0.08469 0.09087 0.09655 0.11090 0.11500 0.12451 0.12999 0.13168 0.13687 0.13970 0.14379 0.15134 0.16288 0.16628 0.16672 0.17255 0.17461 0.17772 0.18419 0.19419 0.19611 0.19920 0.20245 0.21064 0.21287 0.21695 0.21894 0.23991 0.24265 0.24320 0.24905 0.25161 0.26407 0.26608 0.27064 0.27641 0.28310 0.28610 0.28679 0.29132 0.29515 0.29815 0.30847 0.31331 0.31843 0.32393 0.32735 0.33291 0.34187 0.34464 0.34631 0.35552 0.35748 0.36068 0.36464 0.36813 0.37163 0.37576 0.38099 0.38528 0.38834 0.39164 0.39970 0.41111 0.41778 0.42189 0.42607 0.43366 0.44045 0.44735 0.46286 0.46632 0.47404 0.48050 0.48984 0.49338 0.50243 0.50549 0.51576 0.51872 0.53855 0.54966 0.55983 0.56985 0.57253 0.58507 0.59260 0.61888 0.62441 0.63917 0.64300 0.65124 0.65973 0.67024 0.67602 0.67786 0.69040 0.70328 0.71164 0.72209 0.73196 0.74652 0.78362 0.80307 0.82163 0.83045 0.83439 0.83705 0.84283 0.85110 0.86281 0.87781 0.88758 0.92002 0.92684 0.94459 0.95587 0.97721 0.98166 0.98772 0.99594 1.00503 1.01663 1.02742 1.02957 1.05815 1.06202 1.06438 1.06774 1.09368 1.10768 1.12099 1.13265 1.14281 1.14630 1.14932 1.18011 1.18266 1.19672 1.20908 1.22039 1.23873 1.25652 1.27703 1.29882 1.31109 1.33495 1.36912 1.39009 1.40655 1.50093 1.65937 1.69943 1.71214 1.73733 1.78201 22.24826 22.42081 22.48479 22.52508 22.54036 22.56991 22.60836 22.63338 22.64555 22.65135 22.65567 22.68805 22.69200 22.69705 22.71425 22.72332 22.72880 22.77613 22.79696 41.48791 41.50309 41.51174 41.54136 41.58758</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.177288 -0.422381 -0.208295 -0.377334 -0.421513 -0.396723 -0.586750 -0.004196 0.495368 0.084852 0.309895 -0.178155 0.176724 -0.580511 -0.705991 -0.721601 0.349862 -0.257078 -0.613798 0.318011 0.193216 -0.611929 -0.573386 0.354134 0.197617 0.238455 0.264674 0.201519 0.183536 0.268791 0.199391 0.219940 0.221309 0.210453 0.210542 0.211219 0.288749 0.291959 0.250729 0.365311 0.361875 0.368798</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.177288 -0.057070 -0.208295 -0.015459 -0.052715 0.039350 -0.120557 0.179340 0.495368 0.084852 0.309895 -0.178155 0.176724 -0.311720 -0.065351 -0.089388 0.349862 -0.257078 -0.325049 0.318011 0.193216 -0.319970 -0.322657 0.354134</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">-1.04019798e+00 2.15156331e-01 -1.12059398e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.35137967e+02 1.99575413e+01 2.91456229e+02 -1.65919809e+01 1.26980871e+01 1.17418865e+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">-0.0006 -0.0004 0.0007 1.8844 5.7305 10.6656 23.5243 27.4414 32.8082</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">23.4250 26.8843 32.6011 41.7661 60.6445 82.7397 123.0402 142.2399 169.1155 170.0028 186.4211 199.6883 211.4613 217.8024 235.4070 257.2623 261.7171 274.1902 310.0960 336.5380 358.3563 366.1056 371.8909 385.8755 396.0598 403.6967 407.9790 426.6461 431.4152 436.3203 457.9714 473.7140 490.3940 534.9201 554.2755 578.5573 593.8167 599.8253 613.7165 626.7950 657.6058 709.4037 728.3296 752.9372 767.0422 774.8624 824.1489 845.0086 854.3213 868.4157 885.7869 903.3046 916.0173 920.5960 923.1760 934.3753 954.3688 973.0427 986.4515 995.7358 1035.0271 1065.9715 1094.7108 1121.3305 1129.1590 1140.6769 1156.4846 1166.9199 1175.1497 1176.0204 1185.2390 1209.5032 1235.7504 1243.2822 1264.3800 1270.3129 1292.7197 1311.4287 1318.3368 1331.9606 1339.8784 1354.3406 1376.0245 1396.2363 1400.4030 1422.7016 1431.3704 1448.2392 1450.1429 1455.2606 1467.2357 1469.2594 1473.2301 1478.4963 1480.6658 1487.9603 1530.0243 1547.2686 1573.8448 1600.7601 1612.0511 1629.0216 2947.2984 2964.8204 2969.1153 2977.1345 2983.3432 3041.8237 3061.2812 3064.5045 3070.6743 3077.6267 3094.7856 3131.6069 3137.6031 3143.7495 3154.6238 3533.4577 3576.8114 3582.1546</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.1569 2.8733 5.8964 4.6587 8.1147 3.6168 2.7371 8.6020 6.6836 3.8156 2.3711 1.3891 4.4879 3.2797 1.2727 6.3059 6.1303 5.1410 4.4110 3.6755 6.8527 3.6546 3.0960 6.3016 3.1755 1.1487 1.1252 1.5685 2.0509 2.8072 8.5602 5.9367 4.4294 8.0211 4.6523 5.1847 5.9839 5.1183 4.3133 4.4209 3.4081 5.8512 4.4579 4.8740 3.2100 1.6858 2.4343 1.6593 2.8927 5.1287 1.5129 1.6393 1.1782 2.4785 3.0232 2.3295 1.3980 2.3896 3.0325 4.7540 3.3123 2.3700 3.1352 1.6827 2.2503 1.6184 1.3027 1.9643 1.7728 1.6595 1.4070 1.6042 1.6605 1.8364 1.3964 2.0836 1.4026 1.5521 3.9287 1.3867 1.4637 6.6705 1.2120 1.3394 4.0071 6.1143 3.3912 4.3374 2.7506 1.2374 1.0720 1.1078 1.0906 4.0322 1.0655 1.0502 6.7256 9.4535 7.1525 7.6789 6.1358 7.0502 1.0832 1.0396 1.0567 1.0367 1.0681 1.0968 1.0995 1.0997 1.0991 1.0990 1.0940 1.0920 1.0921 1.0923 1.0918 1.0656 1.0660 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0017 0.0012 0.0037 0.0048 0.0176 0.0146 0.0244 0.1025 0.1126 0.0650 0.0485 0.0326 0.1182 0.0917 0.0416 0.2459 0.2474 0.2277 0.2499 0.2453 0.5185 0.2886 0.2523 0.5528 0.2935 0.1103 0.1103 0.1682 0.2249 0.3149 1.0578 0.7849 0.6276 1.3523 0.8421 1.0225 1.2432 1.0850 0.9572 1.0233 0.8684 1.7349 1.3933 1.6280 1.1127 0.5964 0.9742 0.6981 1.2439 2.2788 0.6994 0.7881 0.5825 1.2376 1.5180 1.1983 0.7502 1.3330 1.7386 2.7771 2.0906 1.5867 2.2137 1.2466 1.6905 1.2407 1.0265 1.5759 1.4424 1.3523 1.1645 1.3827 1.4940 1.6724 1.3153 1.9810 1.3810 1.5727 4.0230 1.4495 1.5482 7.2088 1.3521 1.5384 4.6300 7.2916 4.0936 5.3600 3.4080 1.5440 1.3597 1.4090 1.3946 5.1932 1.3764 1.3699 9.2764 13.3344 10.4384 11.5932 9.3947 11.0232 5.5435 5.3842 5.4887 5.4139 5.6009 5.9790 6.0707 6.0849 6.1062 6.1329 6.1733 6.3097 6.3342 6.3604 6.4018 7.8389 8.0356 8.0604</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">1.8488 0.2217 0.4455 2.1689 0.2346 0.0447 0.2920 1.8033 0.3756 0.1147 0.3540 0.5223 0.9604 4.3722 0.2957 5.3870 3.0086 6.0635 3.3791 6.3923 12.8991 5.3290 3.5691 9.9198 1.6004 58.9314 154.5782 124.7270 61.3277 7.3729 5.9622 5.5798 33.2449 3.2436 1.1643 3.7127 17.7680 0.9144 4.7255 6.0578 20.0032 1.7127 5.5218 29.5221 12.3305 20.6838 3.1226 32.5098 18.6855 11.5994 0.9963 16.4460 2.9422 24.5245 7.7762 6.9769 1.6350 16.2870 48.2492 79.4960 31.0484 43.8327 206.3083 1.9279 5.2365 401.7793 3.5473 84.3038 22.4748 68.5627 56.1655 7.6982 23.6424 14.3715 65.1376 256.5430 114.9182 33.5727 33.7607 8.6611 5.5030 435.6532 18.5262 21.1945 2.5820 5.5830 1.8359 42.2028 28.1435 3.6302 8.0321 20.9635 8.9147 5.8154 14.6504 33.8333 103.2872 321.3722 141.5793 61.7069 82.3382 146.8947 28.4176 22.8255 57.2020 19.3202 39.3964 11.3991 33.8759 21.1495 108.1565 53.3186 15.2175 10.6059 6.0113 5.5562 6.1558 29.8853 69.3910 79.4090</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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